data_bmse001171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001171 _Entry.Title ; 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001171 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001171 2 Lawrence Clos L. J. II bmse001171 3 Christopher Stancic C. . . bmse001171 4 Mark Anderson M. E. . bmse001171 5 John Markley J. L. . bmse001171 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001171 spectral_peak_list 5 bmse001171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001171 '1H chemical shifts' 32 bmse001171 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001171 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001171 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001171 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001171 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001171 1 2 Tanya Barrett T. . bmse001171 1 3 Dennis Benson D. A. bmse001171 1 4 Stephen Bryant S. H. bmse001171 1 5 Kathi Canese K. . bmse001171 1 6 Vyacheslav Chetvenin V. . bmse001171 1 7 Deanna Church D. M. bmse001171 1 8 Michael DiCuccio M. . bmse001171 1 9 Ron Edgar R. . bmse001171 1 10 Scott Federhen S. . bmse001171 1 11 Lewis Geer L. Y. bmse001171 1 13 Yuri Kapustin Y. . bmse001171 1 14 Oleg Khovayko O. . bmse001171 1 15 David Landsman D. . bmse001171 1 16 David Lipman D. J. bmse001171 1 17 Thomas Madden T. L. bmse001171 1 18 Donna Maglott D. R. bmse001171 1 19 James Ostell J. . bmse001171 1 20 Vadim Miller V. . bmse001171 1 21 Kim Pruitt K. D. bmse001171 1 22 Gregory Schuler G. D. bmse001171 1 23 Edwin Sequeira E. . bmse001171 1 24 Steven Sherry S. T. bmse001171 1 25 Karl Sirotkin K. . bmse001171 1 26 Alexandre Souvorov A. . bmse001171 1 27 Grigory Starchenko G. . bmse001171 1 28 Roman Tatusov R. L. bmse001171 1 29 Tatiana Tatusova T. A. bmse001171 1 30 Lukas Wagner L. . bmse001171 1 31 Eugene Yaschenko E. . bmse001171 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001171 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001171 2 2 M Jofre M. F. . bmse001171 2 3 James Ellinger J. J. . bmse001171 2 4 William Westler W. M. . bmse001171 2 5 John Markley J. L. . bmse001171 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001171 _Assembly.ID 1 _Assembly.Name 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone 1 $entity_1 yes native no no bmse001171 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001171 O24 O bmse001171 1 2 1 1 1 1 BMET001171 O23 O bmse001171 1 3 1 1 1 1 BMET001171 O22 O bmse001171 1 4 1 1 1 1 BMET001171 C16 C bmse001171 1 5 1 1 1 1 BMET001171 C17 C bmse001171 1 6 1 1 1 1 BMET001171 C18 C bmse001171 1 7 1 1 1 1 BMET001171 C20 C bmse001171 1 8 1 1 1 1 BMET001171 C19 C bmse001171 1 9 1 1 1 1 BMET001171 C14 C bmse001171 1 10 1 1 1 1 BMET001171 C7 C bmse001171 1 11 1 1 1 1 BMET001171 C10 C bmse001171 1 12 1 1 1 1 BMET001171 C21 C bmse001171 1 13 1 1 1 1 BMET001171 C5 C bmse001171 1 14 1 1 1 1 BMET001171 C8 C bmse001171 1 15 1 1 1 1 BMET001171 C4 C bmse001171 1 16 1 1 1 1 BMET001171 C11 C bmse001171 1 17 1 1 1 1 BMET001171 C9 C bmse001171 1 18 1 1 1 1 BMET001171 C12 C bmse001171 1 19 1 1 1 1 BMET001171 C3 C bmse001171 1 20 1 1 1 1 BMET001171 C2 C bmse001171 1 21 1 1 1 1 BMET001171 C6 C bmse001171 1 22 1 1 1 1 BMET001171 C15 C bmse001171 1 23 1 1 1 1 BMET001171 C13 C bmse001171 1 24 1 1 1 1 BMET001171 C1 C bmse001171 1 25 1 1 1 1 BMET001171 H58 H bmse001171 1 26 1 1 1 1 BMET001171 H57 H bmse001171 1 27 1 1 1 1 BMET001171 H54 H bmse001171 1 28 1 1 1 1 BMET001171 H55 H bmse001171 1 29 1 1 1 1 BMET001171 H56 H bmse001171 1 30 1 1 1 1 BMET001171 H52 H bmse001171 1 31 1 1 1 1 BMET001171 H40 H bmse001171 1 32 1 1 1 1 BMET001171 H41 H bmse001171 1 33 1 1 1 1 BMET001171 H46 H bmse001171 1 34 1 1 1 1 BMET001171 H47 H bmse001171 1 35 1 1 1 1 BMET001171 H36 H bmse001171 1 36 1 1 1 1 BMET001171 H37 H bmse001171 1 37 1 1 1 1 BMET001171 H42 H bmse001171 1 38 1 1 1 1 BMET001171 H43 H bmse001171 1 39 1 1 1 1 BMET001171 H34 H bmse001171 1 40 1 1 1 1 BMET001171 H35 H bmse001171 1 41 1 1 1 1 BMET001171 H48 H bmse001171 1 42 1 1 1 1 BMET001171 H49 H bmse001171 1 43 1 1 1 1 BMET001171 H44 H bmse001171 1 44 1 1 1 1 BMET001171 H45 H bmse001171 1 45 1 1 1 1 BMET001171 H50 H bmse001171 1 46 1 1 1 1 BMET001171 H51 H bmse001171 1 47 1 1 1 1 BMET001171 H31 H bmse001171 1 48 1 1 1 1 BMET001171 H33 H bmse001171 1 49 1 1 1 1 BMET001171 H32 H bmse001171 1 50 1 1 1 1 BMET001171 H29 H bmse001171 1 51 1 1 1 1 BMET001171 H30 H bmse001171 1 52 1 1 1 1 BMET001171 H28 H bmse001171 1 53 1 1 1 1 BMET001171 H38 H bmse001171 1 54 1 1 1 1 BMET001171 H39 H bmse001171 1 55 1 1 1 1 BMET001171 H53 H bmse001171 1 56 1 1 1 1 BMET001171 H25 H bmse001171 1 57 1 1 1 1 BMET001171 H26 H bmse001171 1 58 1 1 1 1 BMET001171 H27 H bmse001171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001171 _Entity.ID 1 _Entity.Name 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001171 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 334.49286 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001171 $chem_comp_1 bmse001171 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001171 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001171 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001171 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001171 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001171 _Chem_comp.ID BMET001171 _Chem_comp.Provenance BMRB _Chem_comp.Name 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001171 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 58 _Chem_comp.Number_atoms_nh 24 _Chem_comp.InChI_code InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C21H34O3 _Chem_comp.Formula_weight 334.49286 _Chem_comp.Formula_mono_iso_wt_nat 334.250794948001 _Chem_comp.Formula_mono_iso_wt_13C 355.321246546001 _Chem_comp.Formula_mono_iso_wt_15N 334.250794948001 _Chem_comp.Formula_mono_iso_wt_13C_15N 355.321246546001 _Chem_comp.Image_file_name bmse001171.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001171.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 3-alpha,17-alpha-Dihydroxy-5-beta-pregnan-20-one name bmse001171 BMET001171 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001171 BMET001171 CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001171 BMET001171 CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C SMILES_CANONICAL RDKit 2015.09.2 bmse001171 BMET001171 CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C SMILES_ISOMERIC RDKit 2015.09.2 bmse001171 BMET001171 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3 INCHI OpenBabel 2.3.2 bmse001171 BMET001171 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3 INCHI PUBCHEM_IUPAC na bmse001171 BMET001171 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3 INCHI RDKit 2015.09.2 bmse001171 BMET001171 LKQDFQLSEHWIRK-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001171 BMET001171 LKQDFQLSEHWIRK-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001171 BMET001171 LKQDFQLSEHWIRK-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001171 BMET001171 OC1(C(=O)C)C2(C)C(C3C(C4(C)C(CC3)CC(O)CC4)CC2)CC1 SMILES RDKit 2015.09.2 bmse001171 BMET001171 OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C SMILES OpenBabel 2.3.2 bmse001171 BMET001171 OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001171 BMET001171 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1 INCHI ALATIS 1.0 bmse001171 BMET001171 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone PUBCHEM_IUPAC_CAS_NAME na na bmse001171 BMET001171 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone PUBCHEM_IUPAC_NAME na na bmse001171 BMET001171 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001171 BMET001171 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001171 BMET001171 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001171 BMET001171 1-[10,13-dimethyl-3,17-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001171 BMET001171 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O24 O N 0 no 8.5677 1.8625 1 bmse001171 BMET001171 O23 O N 0 no 2.5357 -2.4462 2 bmse001171 BMET001171 O22 O N 0 no 9.5823 2.492 3 bmse001171 BMET001171 C16 C N 0 no 7.0628 -0.8938 4 bmse001171 BMET001171 C17 C N 0 no 6.1968 -0.3938 5 bmse001171 BMET001171 C18 C N 0 no 7.9288 -0.3938 6 bmse001171 BMET001171 C20 C N 0 no 7.9288 0.6062 7 bmse001171 BMET001171 C19 C N 0 no 5.2868 -0.9007 8 bmse001171 BMET001171 C14 C N 0 no 5.2787 -1.9423 9 bmse001171 BMET001171 C7 C N 0 no 6.1968 0.6062 10 bmse001171 BMET001171 C10 C N 0 no 7.0628 1.1062 11 bmse001171 BMET001171 C21 C N 0 no 8.875 0.9109 12 bmse001171 BMET001171 C5 C N 0 no 7.0789 -1.9353 13 bmse001171 BMET001171 C8 C N 0 no 8.875 -0.6986 14 bmse001171 BMET001171 C4 C N 0 no 6.1808 -2.4631 15 bmse001171 BMET001171 C11 C N 0 no 9.4586 0.1062 16 bmse001171 BMET001171 C9 C N 0 no 4.3599 -0.3366 17 bmse001171 BMET001171 C12 C N 0 no 4.3433 -2.492 18 bmse001171 BMET001171 C3 C N 0 no 7.9288 1.6062 19 bmse001171 BMET001171 C2 C N 0 no 5.2945 0.0993 20 bmse001171 BMET001171 C6 C N 0 no 3.412 -0.8645 21 bmse001171 BMET001171 C15 C N 0 no 3.4037 -1.9495 22 bmse001171 BMET001171 C13 C N 0 no 9.6851 1.4973 23 bmse001171 BMET001171 C1 C N 0 no 10.5979 1.089 24 bmse001171 BMET001171 H58 H N 0 no 7.8022 -1.3131 25 bmse001171 BMET001171 H57 H N 0 no 6.9329 0.0312 26 bmse001171 BMET001171 H54 H N 0 no 8.0188 -1.239 27 bmse001171 BMET001171 H55 H N 0 no 5.282 -2.7923 28 bmse001171 BMET001171 H56 H N 0 no 5.9847 1.1888 29 bmse001171 BMET001171 H52 H N 0 no 5.5862 0.4985 30 bmse001171 BMET001171 H40 H N 0 no 7.4613 1.5811 31 bmse001171 BMET001171 H41 H N 0 no 6.6643 1.5811 32 bmse001171 BMET001171 H46 H N 0 no 7.2969 -2.5157 33 bmse001171 BMET001171 H47 H N 0 no 7.688 -1.8198 34 bmse001171 BMET001171 H36 H N 0 no 8.624 -1.2655 35 bmse001171 BMET001171 H37 H N 0 no 9.4124 -1.0078 36 bmse001171 BMET001171 H42 H N 0 no 5.7835 -2.939 37 bmse001171 BMET001171 H43 H N 0 no 6.5818 -2.936 38 bmse001171 BMET001171 H34 H N 0 no 9.9195 -0.3086 39 bmse001171 BMET001171 H35 H N 0 no 9.9195 0.5209 40 bmse001171 BMET001171 H48 H N 0 no 4.7681 0.1301 41 bmse001171 BMET001171 H49 H N 0 no 3.97 0.1455 42 bmse001171 BMET001171 H44 H N 0 no 3.946 -2.968 43 bmse001171 BMET001171 H45 H N 0 no 4.7443 -2.9649 44 bmse001171 BMET001171 H50 H N 0 no 8.5488 1.6062 45 bmse001171 BMET001171 H51 H N 0 no 7.9288 2.2262 46 bmse001171 BMET001171 H31 H N 0 no 7.3088 1.6062 47 bmse001171 BMET001171 H33 H N 0 no 5.9145 0.0945 48 bmse001171 BMET001171 H32 H N 0 no 5.2993 0.7193 49 bmse001171 BMET001171 H29 H N 0 no 4.6745 0.1041 50 bmse001171 BMET001171 H30 H N 0 no 3.2075 -0.2792 51 bmse001171 BMET001171 H28 H N 0 no 2.8004 -0.9659 52 bmse001171 BMET001171 H38 H N 0 no 3.402 -2.7995 53 bmse001171 BMET001171 H39 H N 0 no 8.9833 2.3225 54 bmse001171 BMET001171 H53 H N 0 no 10.3448 0.523 55 bmse001171 BMET001171 H25 H N 0 no 11.1639 0.8358 56 bmse001171 BMET001171 H26 H N 0 no 10.8511 1.6549 57 bmse001171 BMET001171 H27 H N 0 no 2.0 -2.1341 58 bmse001171 BMET001171 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O24 C21 no N 1 bmse001171 BMET001171 2 covalent SING O24 H39 no N 2 bmse001171 BMET001171 3 covalent SING O23 C15 no N 3 bmse001171 BMET001171 4 covalent SING O23 H27 no N 4 bmse001171 BMET001171 5 carbonyl DOUB O22 C13 no N 5 bmse001171 BMET001171 6 covalent SING C16 C17 no N 6 bmse001171 BMET001171 7 covalent SING C16 C18 no N 7 bmse001171 BMET001171 8 covalent SING C16 C5 no N 8 bmse001171 BMET001171 9 covalent SING C16 H58 no N 9 bmse001171 BMET001171 10 covalent SING C17 C19 no N 10 bmse001171 BMET001171 11 covalent SING C17 C7 no N 11 bmse001171 BMET001171 12 covalent SING C17 H57 no N 12 bmse001171 BMET001171 13 covalent SING C18 C20 no N 13 bmse001171 BMET001171 14 covalent SING C18 C8 no N 14 bmse001171 BMET001171 15 covalent SING C18 H54 no N 15 bmse001171 BMET001171 16 covalent SING C20 C10 no N 16 bmse001171 BMET001171 17 covalent SING C20 C21 no N 17 bmse001171 BMET001171 18 covalent SING C20 C3 no N 18 bmse001171 BMET001171 19 covalent SING C19 C14 no N 19 bmse001171 BMET001171 20 covalent SING C19 C9 no N 20 bmse001171 BMET001171 21 covalent SING C19 C2 no N 21 bmse001171 BMET001171 22 covalent SING C14 C4 no N 22 bmse001171 BMET001171 23 covalent SING C14 C12 no N 23 bmse001171 BMET001171 24 covalent SING C14 H55 no N 24 bmse001171 BMET001171 25 covalent SING C7 C10 no N 25 bmse001171 BMET001171 26 covalent SING C7 H56 no N 26 bmse001171 BMET001171 27 covalent SING C7 H52 no N 27 bmse001171 BMET001171 28 covalent SING C10 H40 no N 28 bmse001171 BMET001171 29 covalent SING C10 H41 no N 29 bmse001171 BMET001171 30 covalent SING C21 C11 no N 30 bmse001171 BMET001171 31 covalent SING C21 C13 no N 31 bmse001171 BMET001171 32 covalent SING C5 C4 no N 32 bmse001171 BMET001171 33 covalent SING C5 H46 no N 33 bmse001171 BMET001171 34 covalent SING C5 H47 no N 34 bmse001171 BMET001171 35 covalent SING C8 C11 no N 35 bmse001171 BMET001171 36 covalent SING C8 H36 no N 36 bmse001171 BMET001171 37 covalent SING C8 H37 no N 37 bmse001171 BMET001171 38 covalent SING C4 H42 no N 38 bmse001171 BMET001171 39 covalent SING C4 H43 no N 39 bmse001171 BMET001171 40 covalent SING C11 H34 no N 40 bmse001171 BMET001171 41 covalent SING C11 H35 no N 41 bmse001171 BMET001171 42 covalent SING C9 C6 no N 42 bmse001171 BMET001171 43 covalent SING C9 H48 no N 43 bmse001171 BMET001171 44 covalent SING C9 H49 no N 44 bmse001171 BMET001171 45 covalent SING C12 C15 no N 45 bmse001171 BMET001171 46 covalent SING C12 H44 no N 46 bmse001171 BMET001171 47 covalent SING C12 H45 no N 47 bmse001171 BMET001171 48 covalent SING C3 H50 no N 48 bmse001171 BMET001171 49 covalent SING C3 H51 no N 49 bmse001171 BMET001171 50 covalent SING C3 H31 no N 50 bmse001171 BMET001171 51 covalent SING C2 H33 no N 51 bmse001171 BMET001171 52 covalent SING C2 H32 no N 52 bmse001171 BMET001171 53 covalent SING C2 H29 no N 53 bmse001171 BMET001171 54 covalent SING C6 C15 no N 54 bmse001171 BMET001171 55 covalent SING C6 H30 no N 55 bmse001171 BMET001171 56 covalent SING C6 H28 no N 56 bmse001171 BMET001171 57 covalent SING C15 H38 no N 57 bmse001171 BMET001171 58 covalent SING C13 C1 no N 58 bmse001171 BMET001171 59 covalent SING C1 H53 no N 59 bmse001171 BMET001171 60 covalent SING C1 H25 no N 60 bmse001171 BMET001171 61 covalent SING C1 H26 no N 61 bmse001171 BMET001171 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_16279 . bmse001171 BMET001171 yes PubChem 536976 cid bmse001171 BMET001171 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001171 BMET001171 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001171 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 3-alpha,17-alpha-Dihydroxy-5-beta-pregnan-20-one P7379 bmse001171 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001171 1 3 TMS . . . . . reference 0.05 % . . . bmse001171 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001171 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001171 1 temperature 298 0.1 K bmse001171 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001171 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001171 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001171 1 'data analysis' bmse001171 1 'peak picking' bmse001171 1 processing bmse001171 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001171 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001171 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001171 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001171 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001171 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001171 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001171 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001171 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001171 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001171 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001171 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001171 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001171 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001171 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001171 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001171 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001171 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001171 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001171 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001171 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001171 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001171 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001171 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001171 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001171 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001171 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001171 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001171 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001171 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001171 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001171 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001171 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001171 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001171 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse001171 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001171 1 3 '1D 13C' 1 $sample_1 bmse001171 1 4 '1D DEPT90' 1 $sample_1 bmse001171 1 5 '1D DEPT135' 1 $sample_1 bmse001171 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001171 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001171 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001171 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001171 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001171 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 4 1 1 1 BMET001171 C16 C 13 35.7127 4 bmse001171 1 2 5 1 1 1 BMET001171 C17 C 13 40.0805 4 bmse001171 1 3 6 1 1 1 BMET001171 C18 C 13 41.879 4 bmse001171 1 4 7 1 1 1 BMET001171 C20 C 13 48.5399 1 bmse001171 1 5 8 1 1 1 BMET001171 C19 C 13 34.5912 1 bmse001171 1 6 9 1 1 1 BMET001171 C14 C 13 50.5006 4 bmse001171 1 7 10 1 1 1 BMET001171 C7 C 13 20.143 4 bmse001171 1 8 11 1 1 1 BMET001171 C10 C 13 23.7914 4 bmse001171 1 9 12 1 1 1 BMET001171 C21 C 13 90.1213 1 bmse001171 1 10 13 1 1 1 BMET001171 C5 C 13 26.5148 4 bmse001171 1 11 14 1 1 1 BMET001171 C8 C 13 27.1314 4 bmse001171 1 12 15 1 1 1 BMET001171 C4 C 13 30.4201 4 bmse001171 1 13 16 1 1 1 BMET001171 C11 C 13 30.4714 4 bmse001171 1 14 17 1 1 1 BMET001171 C9 C 13 33.4004 4 bmse001171 1 15 18 1 1 1 BMET001171 C12 C 13 35.353 4 bmse001171 1 16 19 1 1 1 BMET001171 C3 C 13 15.4156 1 bmse001171 1 17 20 1 1 1 BMET001171 C2 C 13 23.3289 1 bmse001171 1 18 21 1 1 1 BMET001171 C6 C 13 36.3807 4 bmse001171 1 19 22 1 1 1 BMET001171 C15 C 13 71.6595 1 bmse001171 1 20 23 1 1 1 BMET001171 C13 C 13 211.9793 1 bmse001171 1 21 24 1 1 1 BMET001171 C1 C 13 27.8508 1 bmse001171 1 22 25 1 1 1 BMET001171 H58 H 1 1.4045 4 bmse001171 1 23 26 1 1 1 BMET001171 H57 H 1 1.4548 4 bmse001171 1 24 27 1 1 1 BMET001171 H54 H 1 1.464 4 bmse001171 1 25 28 1 1 1 BMET001171 H55 H 1 1.7568 4 bmse001171 1 26 29 1 1 1 BMET001171 H56 H 1 0.9973 4 bmse001171 1 27 30 1 1 1 BMET001171 H52 H 1 1.1895 4 bmse001171 1 28 31 1 1 1 BMET001171 H40 H 1 1.2078 4 bmse001171 1 29 32 1 1 1 BMET001171 H41 H 1 1.2718 4 bmse001171 1 30 33 1 1 1 BMET001171 H46 H 1 1.2947 4 bmse001171 1 31 34 1 1 1 BMET001171 H47 H 1 1.2993 4 bmse001171 1 32 35 1 1 1 BMET001171 H36 H 1 1.3679 4 bmse001171 1 33 36 1 1 1 BMET001171 H37 H 1 1.4548 4 bmse001171 1 34 37 1 1 1 BMET001171 H42 H 1 1.5097 4 bmse001171 1 35 38 1 1 1 BMET001171 H43 H 1 1.528 4 bmse001171 1 36 39 1 1 1 BMET001171 H34 H 1 1.5738 4 bmse001171 1 37 40 1 1 1 BMET001171 H35 H 1 1.6882 4 bmse001171 1 38 41 1 1 1 BMET001171 H48 H 1 1.7476 4 bmse001171 1 39 42 1 1 1 BMET001171 H49 H 1 1.7888 4 bmse001171 1 40 43 1 1 1 BMET001171 H44 H 1 1.7934 4 bmse001171 1 41 44 1 1 1 BMET001171 H45 H 1 1.8666 4 bmse001171 1 42 45 1 1 1 BMET001171 H50 H 1 0.6954 1 bmse001171 1 43 46 1 1 1 BMET001171 H51 H 1 0.6954 1 bmse001171 1 44 47 1 1 1 BMET001171 H31 H 1 0.6954 1 bmse001171 1 45 48 1 1 1 BMET001171 H33 H 1 0.9196 1 bmse001171 1 46 49 1 1 1 BMET001171 H32 H 1 0.9196 1 bmse001171 1 47 50 1 1 1 BMET001171 H29 H 1 0.9196 1 bmse001171 1 48 51 1 1 1 BMET001171 H30 H 1 2.6489 4 bmse001171 1 49 52 1 1 1 BMET001171 H28 H 1 0.9973 4 bmse001171 1 50 53 1 1 1 BMET001171 H38 H 1 3.6244 1 bmse001171 1 51 55 1 1 1 BMET001171 H53 H 1 2.2646 1 bmse001171 1 52 56 1 1 1 BMET001171 H25 H 1 2.2646 1 bmse001171 1 53 57 1 1 1 BMET001171 H26 H 1 2.2646 1 bmse001171 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse001171 1 1 2 bmse001171 1 1 3 bmse001171 1 1 6 bmse001171 1 2 7 bmse001171 1 2 8 bmse001171 1 2 10 bmse001171 1 2 11 bmse001171 1 2 12 bmse001171 1 2 13 bmse001171 1 2 14 bmse001171 1 2 15 bmse001171 1 2 18 bmse001171 1 3 22 bmse001171 1 3 23 bmse001171 1 3 24 bmse001171 1 3 25 bmse001171 1 4 26 bmse001171 1 4 27 bmse001171 1 4 28 bmse001171 1 4 29 bmse001171 1 4 30 bmse001171 1 4 31 bmse001171 1 4 32 bmse001171 1 4 33 bmse001171 1 4 34 bmse001171 1 4 35 bmse001171 1 4 36 bmse001171 1 4 37 bmse001171 1 4 38 bmse001171 1 4 39 bmse001171 1 4 40 bmse001171 1 4 41 bmse001171 1 4 48 bmse001171 1 4 49 bmse001171 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001171 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001171 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001171 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 1 2 bmse001171 1 3 bmse001171 1 4 bmse001171 1 5 bmse001171 1 6 bmse001171 1 7 bmse001171 1 8 bmse001171 1 9 bmse001171 1 10 bmse001171 1 11 bmse001171 1 12 bmse001171 1 13 bmse001171 1 14 bmse001171 1 15 bmse001171 1 16 bmse001171 1 17 bmse001171 1 18 bmse001171 1 19 bmse001171 1 20 bmse001171 1 21 bmse001171 1 22 bmse001171 1 23 bmse001171 1 24 bmse001171 1 25 bmse001171 1 26 bmse001171 1 27 bmse001171 1 28 bmse001171 1 29 bmse001171 1 30 bmse001171 1 31 bmse001171 1 32 bmse001171 1 33 bmse001171 1 34 bmse001171 1 35 bmse001171 1 36 bmse001171 1 37 bmse001171 1 38 bmse001171 1 39 bmse001171 1 40 bmse001171 1 41 bmse001171 1 42 bmse001171 1 43 bmse001171 1 44 bmse001171 1 45 bmse001171 1 46 bmse001171 1 47 bmse001171 1 48 bmse001171 1 49 bmse001171 1 50 bmse001171 1 51 bmse001171 1 52 bmse001171 1 53 bmse001171 1 54 bmse001171 1 55 bmse001171 1 56 bmse001171 1 57 bmse001171 1 58 bmse001171 1 59 bmse001171 1 60 bmse001171 1 61 bmse001171 1 62 bmse001171 1 63 bmse001171 1 64 bmse001171 1 65 bmse001171 1 66 bmse001171 1 67 bmse001171 1 68 bmse001171 1 69 bmse001171 1 70 bmse001171 1 71 bmse001171 1 72 bmse001171 1 73 bmse001171 1 74 bmse001171 1 75 bmse001171 1 76 bmse001171 1 77 bmse001171 1 78 bmse001171 1 79 bmse001171 1 80 bmse001171 1 81 bmse001171 1 82 bmse001171 1 83 bmse001171 1 84 bmse001171 1 85 bmse001171 1 86 bmse001171 1 87 bmse001171 1 88 bmse001171 1 89 bmse001171 1 90 bmse001171 1 91 bmse001171 1 92 bmse001171 1 93 bmse001171 1 94 bmse001171 1 95 bmse001171 1 96 bmse001171 1 97 bmse001171 1 98 bmse001171 1 99 bmse001171 1 100 bmse001171 1 101 bmse001171 1 102 bmse001171 1 103 bmse001171 1 104 bmse001171 1 105 bmse001171 1 106 bmse001171 1 107 bmse001171 1 108 bmse001171 1 109 bmse001171 1 110 bmse001171 1 111 bmse001171 1 112 bmse001171 1 113 bmse001171 1 114 bmse001171 1 115 bmse001171 1 116 bmse001171 1 117 bmse001171 1 118 bmse001171 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.28 'relative height' bmse001171 1 2 0.42 'relative height' bmse001171 1 3 0.29 'relative height' bmse001171 1 4 0.23 'relative height' bmse001171 1 5 2.08 'relative height' bmse001171 1 6 0.32 'relative height' bmse001171 1 7 0.34 'relative height' bmse001171 1 8 0.37 'relative height' bmse001171 1 9 0.58 'relative height' bmse001171 1 10 0.39 'relative height' bmse001171 1 11 0.36 'relative height' bmse001171 1 12 0.34 'relative height' bmse001171 1 13 0.38 'relative height' bmse001171 1 14 0.47 'relative height' bmse001171 1 15 15.00 'relative height' bmse001171 1 16 0.50 'relative height' bmse001171 1 17 0.41 'relative height' bmse001171 1 18 0.35 'relative height' bmse001171 1 19 0.29 'relative height' bmse001171 1 20 0.25 'relative height' bmse001171 1 21 0.24 'relative height' bmse001171 1 22 0.22 'relative height' bmse001171 1 23 0.27 'relative height' bmse001171 1 24 0.31 'relative height' bmse001171 1 25 0.54 'relative height' bmse001171 1 26 0.35 'relative height' bmse001171 1 27 0.22 'relative height' bmse001171 1 28 0.35 'relative height' bmse001171 1 29 0.34 'relative height' bmse001171 1 30 0.51 'relative height' bmse001171 1 31 0.84 'relative height' bmse001171 1 32 0.52 'relative height' bmse001171 1 33 0.54 'relative height' bmse001171 1 34 0.97 'relative height' bmse001171 1 35 0.82 'relative height' bmse001171 1 36 1.07 'relative height' bmse001171 1 37 1.21 'relative height' bmse001171 1 38 1.08 'relative height' bmse001171 1 39 0.41 'relative height' bmse001171 1 40 0.53 'relative height' bmse001171 1 41 0.90 'relative height' bmse001171 1 42 0.79 'relative height' bmse001171 1 43 1.47 'relative height' bmse001171 1 44 0.47 'relative height' bmse001171 1 45 0.68 'relative height' bmse001171 1 46 0.25 'relative height' bmse001171 1 47 0.78 'relative height' bmse001171 1 48 0.85 'relative height' bmse001171 1 49 0.64 'relative height' bmse001171 1 50 0.68 'relative height' bmse001171 1 51 0.24 'relative height' bmse001171 1 52 0.62 'relative height' bmse001171 1 53 0.35 'relative height' bmse001171 1 54 1.27 'relative height' bmse001171 1 55 0.76 'relative height' bmse001171 1 56 0.35 'relative height' bmse001171 1 57 0.63 'relative height' bmse001171 1 58 0.59 'relative height' bmse001171 1 59 0.70 'relative height' bmse001171 1 60 0.66 'relative height' bmse001171 1 61 0.64 'relative height' bmse001171 1 62 0.46 'relative height' bmse001171 1 63 0.54 'relative height' bmse001171 1 64 0.64 'relative height' bmse001171 1 65 0.67 'relative height' bmse001171 1 66 0.63 'relative height' bmse001171 1 67 0.39 'relative height' bmse001171 1 68 0.92 'relative height' bmse001171 1 69 1.01 'relative height' bmse001171 1 70 1.04 'relative height' bmse001171 1 71 0.95 'relative height' bmse001171 1 72 0.85 'relative height' bmse001171 1 73 0.43 'relative height' bmse001171 1 74 0.40 'relative height' bmse001171 1 75 0.44 'relative height' bmse001171 1 76 0.45 'relative height' bmse001171 1 77 0.28 'relative height' bmse001171 1 78 0.27 'relative height' bmse001171 1 79 0.33 'relative height' bmse001171 1 80 0.70 'relative height' bmse001171 1 81 0.70 'relative height' bmse001171 1 82 0.75 'relative height' bmse001171 1 83 0.55 'relative height' bmse001171 1 84 0.55 'relative height' bmse001171 1 85 0.66 'relative height' bmse001171 1 86 0.43 'relative height' bmse001171 1 87 0.42 'relative height' bmse001171 1 88 0.41 'relative height' bmse001171 1 89 0.55 'relative height' bmse001171 1 90 0.39 'relative height' bmse001171 1 91 0.67 'relative height' bmse001171 1 92 0.49 'relative height' bmse001171 1 93 0.57 'relative height' bmse001171 1 94 0.78 'relative height' bmse001171 1 95 0.84 'relative height' bmse001171 1 96 0.72 'relative height' bmse001171 1 97 0.85 'relative height' bmse001171 1 98 0.33 'relative height' bmse001171 1 99 0.44 'relative height' bmse001171 1 100 0.50 'relative height' bmse001171 1 101 0.60 'relative height' bmse001171 1 102 0.44 'relative height' bmse001171 1 103 0.29 'relative height' bmse001171 1 104 0.39 'relative height' bmse001171 1 105 0.38 'relative height' bmse001171 1 106 0.38 'relative height' bmse001171 1 107 0.52 'relative height' bmse001171 1 108 0.48 'relative height' bmse001171 1 109 0.36 'relative height' bmse001171 1 110 0.31 'relative height' bmse001171 1 111 0.36 'relative height' bmse001171 1 112 0.41 'relative height' bmse001171 1 113 0.70 'relative height' bmse001171 1 114 0.70 'relative height' bmse001171 1 115 0.36 'relative height' bmse001171 1 116 0.32 'relative height' bmse001171 1 117 11.01 'relative height' bmse001171 1 118 8.01 'relative height' bmse001171 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.6381 bmse001171 1 2 1 3.6285 bmse001171 1 3 1 3.6188 bmse001171 1 4 1 3.6064 bmse001171 1 5 1 2.8261 bmse001171 1 6 1 2.6834 bmse001171 1 7 1 2.6805 bmse001171 1 8 1 2.6620 bmse001171 1 9 1 2.6554 bmse001171 1 10 1 2.6503 bmse001171 1 11 1 2.6322 bmse001171 1 12 1 2.6264 bmse001171 1 13 1 2.2714 bmse001171 1 14 1 2.2705 bmse001171 1 15 1 2.2655 bmse001171 1 16 1 2.2605 bmse001171 1 17 1 2.2594 bmse001171 1 18 1 2.2585 bmse001171 1 19 1 2.2575 bmse001171 1 20 1 2.2565 bmse001171 1 21 1 2.2554 bmse001171 1 22 1 2.2545 bmse001171 1 23 1 1.8890 bmse001171 1 24 1 1.8703 bmse001171 1 25 1 1.8613 bmse001171 1 26 1 1.8524 bmse001171 1 27 1 1.8425 bmse001171 1 28 1 1.8333 bmse001171 1 29 1 1.8246 bmse001171 1 30 1 1.8149 bmse001171 1 31 1 1.8078 bmse001171 1 32 1 1.8009 bmse001171 1 33 1 1.7968 bmse001171 1 34 1 1.7911 bmse001171 1 35 1 1.7862 bmse001171 1 36 1 1.7791 bmse001171 1 37 1 1.7702 bmse001171 1 38 1 1.7665 bmse001171 1 39 1 1.7536 bmse001171 1 40 1 1.7491 bmse001171 1 41 1 1.7437 bmse001171 1 42 1 1.7405 bmse001171 1 43 1 1.7323 bmse001171 1 44 1 1.7238 bmse001171 1 45 1 1.7179 bmse001171 1 46 1 1.7050 bmse001171 1 47 1 1.6979 bmse001171 1 48 1 1.6893 bmse001171 1 49 1 1.6727 bmse001171 1 50 1 1.6641 bmse001171 1 51 1 1.6084 bmse001171 1 52 1 1.5960 bmse001171 1 53 1 1.5900 bmse001171 1 54 1 1.5774 bmse001171 1 55 1 1.5663 bmse001171 1 56 1 1.5604 bmse001171 1 57 1 1.5476 bmse001171 1 58 1 1.5397 bmse001171 1 59 1 1.5350 bmse001171 1 60 1 1.5319 bmse001171 1 61 1 1.5269 bmse001171 1 62 1 1.5189 bmse001171 1 63 1 1.5142 bmse001171 1 64 1 1.5089 bmse001171 1 65 1 1.5066 bmse001171 1 66 1 1.5017 bmse001171 1 67 1 1.4938 bmse001171 1 68 1 1.4715 bmse001171 1 69 1 1.4672 bmse001171 1 70 1 1.4598 bmse001171 1 71 1 1.4514 bmse001171 1 72 1 1.4464 bmse001171 1 73 1 1.4284 bmse001171 1 74 1 1.4233 bmse001171 1 75 1 1.4183 bmse001171 1 76 1 1.4157 bmse001171 1 77 1 1.4062 bmse001171 1 78 1 1.4013 bmse001171 1 79 1 1.3967 bmse001171 1 80 1 1.3903 bmse001171 1 81 1 1.3857 bmse001171 1 82 1 1.3828 bmse001171 1 83 1 1.3773 bmse001171 1 84 1 1.3655 bmse001171 1 85 1 1.3582 bmse001171 1 86 1 1.3524 bmse001171 1 87 1 1.3427 bmse001171 1 88 1 1.3404 bmse001171 1 89 1 1.3367 bmse001171 1 90 1 1.3304 bmse001171 1 91 1 1.3205 bmse001171 1 92 1 1.3145 bmse001171 1 93 1 1.3118 bmse001171 1 94 1 1.3081 bmse001171 1 95 1 1.2976 bmse001171 1 96 1 1.2901 bmse001171 1 97 1 1.2854 bmse001171 1 98 1 1.2726 bmse001171 1 99 1 1.2676 bmse001171 1 100 1 1.2638 bmse001171 1 101 1 1.2596 bmse001171 1 102 1 1.2556 bmse001171 1 103 1 1.2512 bmse001171 1 104 1 1.2332 bmse001171 1 105 1 1.2273 bmse001171 1 106 1 1.2257 bmse001171 1 107 1 1.2091 bmse001171 1 108 1 1.2010 bmse001171 1 109 1 1.1840 bmse001171 1 110 1 1.1763 bmse001171 1 111 1 1.0187 bmse001171 1 112 1 1.0119 bmse001171 1 113 1 0.9902 bmse001171 1 114 1 0.9834 bmse001171 1 115 1 0.9618 bmse001171 1 116 1 0.9550 bmse001171 1 117 1 0.9272 bmse001171 1 118 1 0.6940 bmse001171 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001171 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001171 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001171 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 3 2 bmse001171 3 3 bmse001171 3 4 bmse001171 3 5 bmse001171 3 6 bmse001171 3 7 bmse001171 3 8 bmse001171 3 9 bmse001171 3 10 bmse001171 3 11 bmse001171 3 12 bmse001171 3 13 bmse001171 3 14 bmse001171 3 15 bmse001171 3 16 bmse001171 3 17 bmse001171 3 18 bmse001171 3 19 bmse001171 3 20 bmse001171 3 21 bmse001171 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.27 'relative height' bmse001171 3 2 3.20 'relative height' bmse001171 3 3 2.52 'relative height' bmse001171 3 4 4.62 'relative height' bmse001171 3 5 3.72 'relative height' bmse001171 3 6 4.24 'relative height' bmse001171 3 7 4.81 'relative height' bmse001171 3 8 2.71 'relative height' bmse001171 3 9 4.70 'relative height' bmse001171 3 10 2.83 'relative height' bmse001171 3 11 1.47 'relative height' bmse001171 3 12 3.23 'relative height' bmse001171 3 13 3.77 'relative height' bmse001171 3 14 3.46 'relative height' bmse001171 3 15 3.50 'relative height' bmse001171 3 16 3.61 'relative height' bmse001171 3 17 3.34 'relative height' bmse001171 3 18 2.34 'relative height' bmse001171 3 19 4.65 'relative height' bmse001171 3 20 2.52 'relative height' bmse001171 3 21 3.97 'relative height' bmse001171 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 211.9793 bmse001171 3 2 1 90.1213 bmse001171 3 3 1 71.7521 bmse001171 3 4 1 50.6036 bmse001171 3 5 1 48.5399 bmse001171 3 6 1 42.0219 bmse001171 3 7 1 40.1097 bmse001171 3 8 1 36.3606 bmse001171 3 9 1 35.6708 bmse001171 3 10 1 35.3526 bmse001171 3 11 1 34.5912 bmse001171 3 12 1 33.5540 bmse001171 3 13 1 30.4883 bmse001171 3 14 1 30.4429 bmse001171 3 15 1 27.9389 bmse001171 3 16 1 27.0587 bmse001171 3 17 1 26.5349 bmse001171 3 18 1 24.0068 bmse001171 3 19 1 23.3027 bmse001171 3 20 1 20.2609 bmse001171 3 21 1 15.5328 bmse001171 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 23 211.9793 1 20 1 1 1 BMET001171 C13 bmse001171 3 11 1 8 34.5912 1 5 1 1 1 BMET001171 C19 bmse001171 3 15 1 24 27.9389 1 21 1 1 1 BMET001171 C1 bmse001171 3 19 1 20 23.3027 1 17 1 1 1 BMET001171 C2 bmse001171 3 2 1 12 90.1213 1 9 1 1 1 BMET001171 C21 bmse001171 3 21 1 19 15.5328 1 16 1 1 1 BMET001171 C3 bmse001171 3 3 1 22 71.7521 1 19 1 1 1 BMET001171 C15 bmse001171 3 5 1 7 48.5399 1 4 1 1 1 BMET001171 C20 bmse001171 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001171 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001171 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001171 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 4 2 bmse001171 4 3 bmse001171 4 4 bmse001171 4 5 bmse001171 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.44 'relative height' bmse001171 4 2 7.58 'relative height' bmse001171 4 3 9.23 'relative height' bmse001171 4 4 13.22 'relative height' bmse001171 4 5 15.00 'relative height' bmse001171 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.7508 bmse001171 4 2 1 50.5995 bmse001171 4 3 1 42.0204 bmse001171 4 4 1 40.1057 bmse001171 4 5 1 35.6688 bmse001171 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001171 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001171 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001171 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 5 2 bmse001171 5 3 bmse001171 5 4 bmse001171 5 5 bmse001171 5 6 bmse001171 5 7 bmse001171 5 8 bmse001171 5 9 bmse001171 5 10 bmse001171 5 11 bmse001171 5 12 bmse001171 5 13 bmse001171 5 14 bmse001171 5 15 bmse001171 5 16 bmse001171 5 17 bmse001171 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.15 'relative height' bmse001171 5 2 8.43 'relative height' bmse001171 5 3 8.48 'relative height' bmse001171 5 4 13.56 'relative height' bmse001171 5 5 -13.56 'relative height' bmse001171 5 6 15.00 'relative height' bmse001171 5 7 -13.81 'relative height' bmse001171 5 8 -13.91 'relative height' bmse001171 5 9 -12.38 'relative height' bmse001171 5 10 -10.73 'relative height' bmse001171 5 11 12.02 'relative height' bmse001171 5 12 -11.37 'relative height' bmse001171 5 13 -7.22 'relative height' bmse001171 5 14 -10.53 'relative height' bmse001171 5 15 7.21 'relative height' bmse001171 5 16 -11.60 'relative height' bmse001171 5 17 7.92 'relative height' bmse001171 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.7496 bmse001171 5 2 1 50.5981 bmse001171 5 3 1 42.0191 bmse001171 5 4 1 40.1047 bmse001171 5 5 1 36.3543 bmse001171 5 6 1 35.6678 bmse001171 5 7 1 35.3497 bmse001171 5 8 1 33.5505 bmse001171 5 9 1 30.4860 bmse001171 5 10 1 30.4425 bmse001171 5 11 1 27.9354 bmse001171 5 12 1 27.0541 bmse001171 5 13 1 26.5304 bmse001171 5 14 1 24.0034 bmse001171 5 15 1 23.2979 bmse001171 5 16 1 20.2606 bmse001171 5 17 1 15.5292 bmse001171 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001171 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001171 6 2 H 1 'Full H' 12.99 ppm bmse001171 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001171 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 6 2 bmse001171 6 3 bmse001171 6 4 bmse001171 6 5 bmse001171 6 6 bmse001171 6 7 bmse001171 6 8 bmse001171 6 9 bmse001171 6 10 bmse001171 6 11 bmse001171 6 12 bmse001171 6 13 bmse001171 6 14 bmse001171 6 15 bmse001171 6 16 bmse001171 6 17 bmse001171 6 18 bmse001171 6 19 bmse001171 6 20 bmse001171 6 21 bmse001171 6 22 bmse001171 6 23 bmse001171 6 24 bmse001171 6 25 bmse001171 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 98846.87 'absolute height' bmse001171 6 2 86405.07 'absolute height' bmse001171 6 3 67592.55 'absolute height' bmse001171 6 4 107959.42 'absolute height' bmse001171 6 5 99126.82 'absolute height' bmse001171 6 6 70025.80 'absolute height' bmse001171 6 7 103260.44 'absolute height' bmse001171 6 8 56495.39 'absolute height' bmse001171 6 9 85307.95 'absolute height' bmse001171 6 10 70113.29 'absolute height' bmse001171 6 11 79576.19 'absolute height' bmse001171 6 12 42777.63 'absolute height' bmse001171 6 13 106227.93 'absolute height' bmse001171 6 14 172000.30 'absolute height' bmse001171 6 15 330516.25 'absolute height' bmse001171 6 16 62884.30 'absolute height' bmse001171 6 17 69147.20 'absolute height' bmse001171 6 18 44324.63 'absolute height' bmse001171 6 19 82415.41 'absolute height' bmse001171 6 20 48657.36 'absolute height' bmse001171 6 21 62925.56 'absolute height' bmse001171 6 22 288615.25 'absolute height' bmse001171 6 23 53453.78 'absolute height' bmse001171 6 24 75194.43 'absolute height' bmse001171 6 25 349543.04 'absolute height' bmse001171 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.6595 bmse001171 6 1 2 3.6244 bmse001171 6 2 1 50.5006 bmse001171 6 2 2 1.7568 bmse001171 6 3 1 41.8790 bmse001171 6 3 2 1.4045 bmse001171 6 4 1 40.0805 bmse001171 6 4 2 1.4640 bmse001171 6 5 1 36.3807 bmse001171 6 5 2 1.5280 bmse001171 6 6 1 36.3807 bmse001171 6 6 2 1.7476 bmse001171 6 7 1 35.7127 bmse001171 6 7 2 1.4548 bmse001171 6 8 1 35.3017 bmse001171 6 8 2 0.9973 bmse001171 6 9 1 35.3530 bmse001171 6 9 2 1.7888 bmse001171 6 10 1 33.4004 bmse001171 6 10 2 1.5738 bmse001171 6 11 1 33.4004 bmse001171 6 11 2 2.6489 bmse001171 6 12 1 30.4714 bmse001171 6 12 2 1.2947 bmse001171 6 13 1 30.4201 bmse001171 6 13 2 1.3679 bmse001171 6 14 1 30.4714 bmse001171 6 14 2 1.6882 bmse001171 6 15 1 27.8508 bmse001171 6 15 2 2.2646 bmse001171 6 16 1 27.0800 bmse001171 6 16 2 1.2718 bmse001171 6 17 1 27.1314 bmse001171 6 17 2 1.8666 bmse001171 6 18 1 26.5148 bmse001171 6 18 2 1.1895 bmse001171 6 19 1 26.5148 bmse001171 6 19 2 1.4548 bmse001171 6 20 1 23.7914 bmse001171 6 20 2 1.2993 bmse001171 6 21 1 23.7400 bmse001171 6 21 2 1.7934 bmse001171 6 22 1 23.3289 bmse001171 6 22 2 0.9196 bmse001171 6 23 1 20.1430 bmse001171 6 23 2 1.2078 bmse001171 6 24 1 20.0916 bmse001171 6 24 2 1.5097 bmse001171 6 25 1 15.4156 bmse001171 6 25 2 0.6954 bmse001171 6 stop_ save_