Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Entry DOI: doi:10.13018/BMSE000647
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file: bmse000647.str
NMR-STAR interactive viewer
Structure file (mol/sdf): bmse000647.mol
All files for bmse000647
Time Domain Data: bmse000647.zip
View the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C1 | C2 | 20.792 | 1 |
C1 | C2 | 20.578 | 1 |
C2 | C3 | 177.508 | 1 |
C2 | C3 | 98.468 | 1 |
H5 | H4 | 2.104 | 1 |
H5 | H4 | 1.395 | 1 |
H6 | H5 | 2.104 | 1 |
H6 | H5 | 1.395 | 1 |
H4 | H6 | 2.104 | 1 |
H4 | H6 | 1.395 | 1 |
H7 | H7 | 9.800 | 1 |
H7 | H7 | 5.050 | 1 |
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz