Entry DOI: doi:10.13018/BMSE000864
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000864.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000864.molAll files for
bmse000864Time Domain Data:
bmse000864.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample:
Conditions:
Spectrometer:
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| H18 | H1 | 5.887 | 1 |
| H19 | H2 | 7.878 | 1 |
| H23 | H3 | 4.222 | 1 |
| H24 | H4 | 4.344 | 1 |
| H22 | H5 | 4.126 | 1 |
| H25 | H6 | 5.908 | 1 |
| H20 | H7 | 3.907 | 2 |
| H20 | H7 | 3.800 | 2 |
| H21 | H8 | 3.907 | 2 |
| H21 | H8 | 3.800 | 2 |
| C1 | C13 | 105.006 | 1 |
| C1 | C13 | 104.980 | 1 |
| C2 | C14 | 144.56 | 1 |
| C5 | C15 | 169.069 | 1 |
| C9 | C16 | 154.475 | 1 |
| C6 | C17 | 72.124 | 1 |
| C6 | C17 | 72.092 | 1 |
| C7 | C18 | 76.443 | 1 |
| C7 | C18 | 76.382 | 1 |
| C4 | C19 | 86.957 | 1 |
| C4 | C19 | 86.895 | 1 |
| C8 | C20 | 92.072 | 1 |
| C8 | C20 | 92.036 | 1 |
| C3 | C21 | 63.476 | 1 |
| C3 | C21 | 63.432 | 1 |
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000864/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz

4: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz

5: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #5: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000864/nmr/set01/spectra/1H_13C_HSQC/00.png)
6: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #6: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000864/nmr/set01/spectra/1H_13C_HMBC/00.png)
7: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #7: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000864/nmr/set01/spectra/HH_COSY/00.png)