Entry DOI: doi:10.13018/BMSE000213
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000213.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000213.molAll files for
bmse000213Time Domain Data:
bmse000213.zipSample and instrument details are given with the spectrum
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C1 | 99.471 | 6 |
| C4 | C2 | 74.544 | 6 |
| C3 | C3 | 75.156 | 6 |
| C2 | C4 | 71.192 | 6 |
| C1 | C5 | 69.093 | 6 |
| H16 | H11 | 5.226 | 6 |
| H15 | H12 | 3.504 | 6 |
| H14 | H13 | 3.655 | 6 |
| H13 | H14 | 3.935 | 6 |
| H11 | H15 | 3.827 | 6 |
| H12 | H16 | 3.775 | 6 |
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000213/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000213/nmr/set01/spectra/1H_13C_HSQC.png)