data_bmse011685 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011685 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011685 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011685 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011685 2 Christian Richter C. . bmse011685 3 Till Kuehn T. . bmse011685 4 Kamal Azzaoui K. . bmse011685 5 Marcel Blommers M. J.J. bmse011685 6 Rebecca 'Del Conte' R. . bmse011685 7 Marco Fragai M. . bmse011685 8 Nils Trieloff N. . bmse011685 9 Peter Schmieder P. . bmse011685 10 Marc Nazare M. . bmse011685 11 Edgar Specker E. . bmse011685 12 Vladimir Ivanov V. . bmse011685 13 Hartmut Oschkinat H. . bmse011685 14 Lucia Banci L. . bmse011685 15 Harald Schwalbe H. . bmse011685 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011685 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011685 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 bmse011685 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011685 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011685.sdf sdf na 'Structure Definition File' bmse011685 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011685 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011685 1 2 Christian Richter C. . bmse011685 1 3 Till Kuehn T. . bmse011685 1 4 Kamal Azzaoui K. . bmse011685 1 5 Marcel Blommers M. J.J. bmse011685 1 6 Rebecca 'Del Conte' R. . bmse011685 1 7 Marco Fragai M. . bmse011685 1 8 Nils Trieloff N. . bmse011685 1 9 Peter Schmieder P. . bmse011685 1 10 Marc Nazare M. . bmse011685 1 11 Edgar Specker E. . bmse011685 1 12 Vladimir Ivanov V. . bmse011685 1 13 Hartmut Oschkinat H. . bmse011685 1 14 Lucia Banci L. . bmse011685 1 15 Harald Schwalbe H. . bmse011685 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011685 _Assembly.ID 1 _Assembly.Name N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methylfuran-3-carboxamide _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z1086293874 1 $entity_1 yes native no no bmse011685 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 Z1086293874 C1 C bmse011685 1 2 1 1 1 1 Z1086293874 C2 C bmse011685 1 3 1 1 1 1 Z1086293874 C3 C bmse011685 1 4 1 1 1 1 Z1086293874 C4 C bmse011685 1 5 1 1 1 1 Z1086293874 C5 C bmse011685 1 6 1 1 1 1 Z1086293874 C6 C bmse011685 1 7 1 1 1 1 Z1086293874 C7 C bmse011685 1 8 1 1 1 1 Z1086293874 C8 C bmse011685 1 9 1 1 1 1 Z1086293874 C9 C bmse011685 1 10 1 1 1 1 Z1086293874 C10 C bmse011685 1 11 1 1 1 1 Z1086293874 C11 C bmse011685 1 12 1 1 1 1 Z1086293874 C12 C bmse011685 1 13 1 1 1 1 Z1086293874 C13 C bmse011685 1 14 1 1 1 1 Z1086293874 N14 N bmse011685 1 15 1 1 1 1 Z1086293874 N15 N bmse011685 1 16 1 1 1 1 Z1086293874 O16 O bmse011685 1 17 1 1 1 1 Z1086293874 O17 O bmse011685 1 18 1 1 1 1 Z1086293874 O18 O bmse011685 1 19 1 1 1 1 Z1086293874 H19 H bmse011685 1 20 1 1 1 1 Z1086293874 H20 H bmse011685 1 21 1 1 1 1 Z1086293874 H21 H bmse011685 1 22 1 1 1 1 Z1086293874 H22 H bmse011685 1 23 1 1 1 1 Z1086293874 H23 H bmse011685 1 24 1 1 1 1 Z1086293874 H24 H bmse011685 1 25 1 1 1 1 Z1086293874 H25 H bmse011685 1 26 1 1 1 1 Z1086293874 H26 H bmse011685 1 27 1 1 1 1 Z1086293874 H27 H bmse011685 1 28 1 1 1 1 Z1086293874 H28 H bmse011685 1 29 1 1 1 1 Z1086293874 H29 H bmse011685 1 30 1 1 1 1 Z1086293874 H30 H bmse011685 1 31 1 1 1 1 Z1086293874 H31 H bmse011685 1 32 1 1 1 1 Z1086293874 H32 H bmse011685 1 33 1 1 1 1 Z1086293874 H33 H bmse011685 1 34 1 1 1 1 Z1086293874 H34 H bmse011685 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011685 _Entity.ID 1 _Entity.Name N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methylfuran-3-carboxamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1086293874 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 248.27773999999985 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 Z1086293874 $chem_comp_1 bmse011685 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 bmse011685 _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 na yes na na na na na bmse011685 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 bmse011685 _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' bmse011685 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 bmse011685 _Chem_comp.ID Z1086293874 _Chem_comp.Provenance iNEXT _Chem_comp.Name N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methylfuran-3-carboxamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12(16)14-11-7-10(18-15-11)13(2,3)4/h5-7H,1-4H3,(H,14,15,16) _Chem_comp.Synonyms P8_E02 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C13H16N2O3 _Chem_comp.Formula_weight 248.27773999999985 _Chem_comp.Formula_mono_iso_wt_nat 248.116092382 _Chem_comp.Formula_mono_iso_wt_13C 261.15970527600024 _Chem_comp.Formula_mono_iso_wt_15N 250.11016216800002 _Chem_comp.Formula_mono_iso_wt_13C_15N 263.1537750620003 _Chem_comp.Image_file_name bmse011685.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011685.sdf _Chem_comp.Struct_file_format sdf 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 O=C(NC1=NOC(=C1)C(C)(C)C)C=2C=COC2C SMILES Bruker_TopSpin_FBS na bmse011685 Z1086293874 Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1 SMILES_CANONICAL RDKit 2017.09.3 bmse011685 Z1086293874 Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011685 Z1086293874 Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1 SMILES RDKit 2017.09.3 bmse011685 Z1086293874 O=C(c1ccoc1C)Nc1noc(c1)C(C)(C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011685 Z1086293874 O=C(c1ccoc1C)Nc1noc(c1)C(C)(C)C SMILES OpenBabel 2.3.2 bmse011685 Z1086293874 InChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12(16)14-11-7-10(18-15-11)13(2,3)4/h5-7H,1-4H3,(H,14,15,16) InChI OpenBabel 2.3.2 bmse011685 Z1086293874 SEBFKRQYDKHURI-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011685 Z1086293874 InChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12(16)14-11-7-10(18-15-11)13(2,3)4/h5-7H,1-4H3,(H,14,15,16) InChI ALATIS na bmse011685 Z1086293874 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.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011685 Z1086293874 C2 C N 0 no 2 bmse011685 Z1086293874 C3 C N 0 no 3 bmse011685 Z1086293874 C4 C N 0 no 4 bmse011685 Z1086293874 C5 C N 0 yes 5 bmse011685 Z1086293874 C6 C N 0 yes 6 bmse011685 Z1086293874 C7 C N 0 yes 7 bmse011685 Z1086293874 C8 C N 0 yes 8 bmse011685 Z1086293874 C9 C N 0 yes 9 bmse011685 Z1086293874 C10 C N 0 yes 10 bmse011685 Z1086293874 C11 C N 0 yes 11 bmse011685 Z1086293874 C12 C N 0 no 12 bmse011685 Z1086293874 C13 C N 0 no 13 bmse011685 Z1086293874 N14 N N 0 no 14 bmse011685 Z1086293874 N15 N N 0 yes 15 bmse011685 Z1086293874 O16 O N 0 no 16 bmse011685 Z1086293874 O17 O N 0 yes 17 bmse011685 Z1086293874 O18 O N 0 yes 18 bmse011685 Z1086293874 H19 H N 0 no 19 bmse011685 Z1086293874 H20 H N 0 no 20 bmse011685 Z1086293874 H21 H N 0 no 21 bmse011685 Z1086293874 H22 H N 0 no 22 bmse011685 Z1086293874 H23 H N 0 no 23 bmse011685 Z1086293874 H24 H N 0 no 24 bmse011685 Z1086293874 H25 H N 0 no 25 bmse011685 Z1086293874 H26 H N 0 no 26 bmse011685 Z1086293874 H27 H N 0 no 27 bmse011685 Z1086293874 H28 H N 0 no 28 bmse011685 Z1086293874 H29 H N 0 no 29 bmse011685 Z1086293874 H30 H N 0 no 30 bmse011685 Z1086293874 H31 H N 0 no 31 bmse011685 Z1086293874 H32 H N 0 no 32 bmse011685 Z1086293874 H33 H N 0 no 33 bmse011685 Z1086293874 H34 H N 0 no 34 bmse011685 Z1086293874 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C15 C1 bmse011685 Z1086293874 author C16 C2 bmse011685 Z1086293874 author C17 C3 bmse011685 Z1086293874 author C18 C4 bmse011685 Z1086293874 author C10 C5 bmse011685 Z1086293874 author C13 C6 bmse011685 Z1086293874 author C3 C7 bmse011685 Z1086293874 author C9 C8 bmse011685 Z1086293874 author C1 C9 bmse011685 Z1086293874 author C5 C10 bmse011685 Z1086293874 author C4 C11 bmse011685 Z1086293874 author C2 C12 bmse011685 Z1086293874 author C11 C13 bmse011685 Z1086293874 author N7 N14 bmse011685 Z1086293874 author N6 N15 bmse011685 Z1086293874 author O14 O16 bmse011685 Z1086293874 author O12 O17 bmse011685 Z1086293874 author O8 O18 bmse011685 Z1086293874 author H23 H19 bmse011685 Z1086293874 author H24 H20 bmse011685 Z1086293874 author H25 H21 bmse011685 Z1086293874 author H28 H22 bmse011685 Z1086293874 author H26 H23 bmse011685 Z1086293874 author H27 H24 bmse011685 Z1086293874 author H30 H25 bmse011685 Z1086293874 author H29 H26 bmse011685 Z1086293874 author H31 H27 bmse011685 Z1086293874 author H34 H28 bmse011685 Z1086293874 author H33 H29 bmse011685 Z1086293874 author H32 H30 bmse011685 Z1086293874 author H21 H31 bmse011685 Z1086293874 author H22 H32 bmse011685 Z1086293874 author H19 H33 bmse011685 Z1086293874 author H20 H34 bmse011685 Z1086293874 ALATIS C1 C1 bmse011685 Z1086293874 ALATIS C2 C2 bmse011685 Z1086293874 ALATIS C3 C3 bmse011685 Z1086293874 ALATIS C4 C4 bmse011685 Z1086293874 ALATIS C5 C5 bmse011685 Z1086293874 ALATIS C6 C6 bmse011685 Z1086293874 ALATIS C7 C7 bmse011685 Z1086293874 ALATIS C8 C8 bmse011685 Z1086293874 ALATIS C9 C9 bmse011685 Z1086293874 ALATIS C10 C10 bmse011685 Z1086293874 ALATIS C11 C11 bmse011685 Z1086293874 ALATIS C12 C12 bmse011685 Z1086293874 ALATIS C13 C13 bmse011685 Z1086293874 ALATIS N14 N14 bmse011685 Z1086293874 ALATIS N15 N15 bmse011685 Z1086293874 ALATIS O16 O16 bmse011685 Z1086293874 ALATIS O17 O17 bmse011685 Z1086293874 ALATIS O18 O18 bmse011685 Z1086293874 ALATIS H19 H19 bmse011685 Z1086293874 ALATIS H20 H20 bmse011685 Z1086293874 ALATIS H21 H21 bmse011685 Z1086293874 ALATIS H22 H22 bmse011685 Z1086293874 ALATIS H23 H23 bmse011685 Z1086293874 ALATIS H24 H24 bmse011685 Z1086293874 ALATIS H25 H25 bmse011685 Z1086293874 ALATIS H26 H26 bmse011685 Z1086293874 ALATIS H27 H27 bmse011685 Z1086293874 ALATIS H28 H28 bmse011685 Z1086293874 ALATIS H29 H29 bmse011685 Z1086293874 ALATIS H30 H30 bmse011685 Z1086293874 ALATIS H31 H31 bmse011685 Z1086293874 ALATIS H32 H32 bmse011685 Z1086293874 ALATIS H33 H33 bmse011685 Z1086293874 ALATIS H34 H34 bmse011685 Z1086293874 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 AROM C5 C9 yes N 1 bmse011685 Z1086293874 2 covalent AROM C6 C5 yes N 2 bmse011685 Z1086293874 3 covalent AROM C6 O17 yes N 3 bmse011685 Z1086293874 4 covalent AROM C7 C11 yes N 4 bmse011685 Z1086293874 5 covalent AROM C8 C9 yes N 5 bmse011685 Z1086293874 6 covalent AROM C10 C7 yes N 6 bmse011685 Z1086293874 7 covalent AROM N15 C11 yes N 7 bmse011685 Z1086293874 8 covalent AROM O17 C8 yes N 8 bmse011685 Z1086293874 9 covalent AROM O18 C10 yes N 9 bmse011685 Z1086293874 10 covalent AROM O18 N15 yes N 10 bmse011685 Z1086293874 11 carbonyl DOUB O16 C12 no N 11 bmse011685 Z1086293874 12 covalent SING C1 C8 no N 12 bmse011685 Z1086293874 13 covalent SING C1 H19 no N 13 bmse011685 Z1086293874 14 covalent SING C1 H20 no N 14 bmse011685 Z1086293874 15 covalent SING C1 H21 no N 15 bmse011685 Z1086293874 16 covalent SING C2 C13 no N 16 bmse011685 Z1086293874 17 covalent SING C2 H22 no N 17 bmse011685 Z1086293874 18 covalent SING C2 H23 no N 18 bmse011685 Z1086293874 19 covalent SING C2 H24 no N 19 bmse011685 Z1086293874 20 covalent SING C3 C13 no N 20 bmse011685 Z1086293874 21 covalent SING C3 H25 no N 21 bmse011685 Z1086293874 22 covalent SING C3 H26 no N 22 bmse011685 Z1086293874 23 covalent SING C3 H27 no N 23 bmse011685 Z1086293874 24 covalent SING C4 C13 no N 24 bmse011685 Z1086293874 25 covalent SING C4 H28 no N 25 bmse011685 Z1086293874 26 covalent SING C4 H29 no N 26 bmse011685 Z1086293874 27 covalent SING C4 H30 no N 27 bmse011685 Z1086293874 28 covalent SING C5 H31 no N 28 bmse011685 Z1086293874 29 covalent SING C6 H32 no N 29 bmse011685 Z1086293874 30 covalent SING C7 H33 no N 30 bmse011685 Z1086293874 31 covalent SING C11 N14 no N 31 bmse011685 Z1086293874 32 covalent SING C12 C9 no N 32 bmse011685 Z1086293874 33 covalent SING C13 C10 no N 33 bmse011685 Z1086293874 34 amide SING N14 C12 no N 34 bmse011685 Z1086293874 35 covalent SING N14 H34 no N 35 bmse011685 Z1086293874 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011685 _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.Entry_ID _Sample_component.Sample_ID 1 Z1086293874 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011685 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011685 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011685 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011685 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011685 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011685 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011685 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 bmse011685 _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 pH 6.0 ? pH bmse011685 1 pressure 1 . atm bmse011685 1 temperature 298 0.1 K bmse011685 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011685 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 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/ bmse011685 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011685 1 'peak picking' bmse011685 1 processing bmse011685 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011685 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011685 _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 $spectrometer_Bruker bmse011685 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011685 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011685 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011685 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011685 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011685 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011685 _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 H 1 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011685 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011685 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _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 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011685 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 bmse011685 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011685 1 2 bmse011685 1 3 bmse011685 1 4 bmse011685 1 5 bmse011685 1 6 bmse011685 1 7 bmse011685 1 8 bmse011685 1 9 bmse011685 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.7823 d_1H bmse011685 1 2 1 2.4658 Imp1 bmse011685 1 3 1 1.1898 m_3H bmse011685 1 4 1 6.7178 d_1H bmse011685 1 5 1 1.2668 s_12H bmse011685 1 6 1 6.4420 s_1H bmse011685 1 7 1 2.6030 DMSO bmse011685 1 8 1 2.7219 Imp2 bmse011685 1 9 1 7.3739 d_1H_Q1 bmse011685 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 9.5734 bmse011685 1 2 2 1 0.0000 bmse011685 1 3 3 1 0.0000 bmse011685 1 4 4 1 1.8707 bmse011685 1 5 5 1 0.0000 bmse011685 1 6 6 1 0.0000 bmse011685 1 7 7 1 2.0082 bmse011685 1 8 8 1 0.0000 bmse011685 1 9 9 1 1.8707 bmse011685 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011685 1 2 bmse011685 1 3 bmse011685 1 4 bmse011685 1 5 bmse011685 1 6 bmse011685 1 7 bmse011685 1 8 bmse011685 1 9 bmse011685 1 10 bmse011685 1 11 bmse011685 1 12 bmse011685 1 13 bmse011685 1 14 bmse011685 1 15 bmse011685 1 16 bmse011685 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 2.7743 bmse011685 1 2 1 2.7903 bmse011685 1 3 1 2.4658 bmse011685 1 4 1 1.1898 bmse011685 1 5 1 6.7163 bmse011685 1 6 1 6.7194 bmse011685 1 7 1 1.2668 bmse011685 1 8 1 6.4420 bmse011685 1 9 1 2.5963 bmse011685 1 10 1 2.6001 bmse011685 1 11 1 2.6029 bmse011685 1 12 1 2.6064 bmse011685 1 13 1 2.6097 bmse011685 1 14 1 2.7219 bmse011685 1 15 1 7.3723 bmse011685 1 16 1 7.3754 bmse011685 1 stop_ save_