Entry DOI: doi:10.13018/BMSE000204
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000204.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000204.molAll files for
bmse000204Time Domain Data:
bmse000204.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 |
|---|---|---|---|
| C1 | C6 | 67.370 | 1 |
| C1 | C6 | 67.325 | 1 |
| C1 | C6 | 66.533 | 1 |
| C2 | C7 | 85.223 | 1 |
| C2 | C7 | 84.615 | 1 |
| C3 | C8 | 78.024 | 4 |
| C3 | C8 | 73.406 | 4 |
| C3 | C8 | 72.924 | 4 |
| C4 | C10 | 78.024 | 4 |
| C4 | C10 | 73.406 | 4 |
| C4 | C10 | 72.924 | 4 |
| C5 | C12 | 103.823 | 1 |
| C5 | C12 | 98.961 | 1 |
| H15 | H17 | 3.920 | 4 |
| H15 | H17 | 3.842 | 4 |
| H16 | H18 | 3.920 | 4 |
| H16 | H18 | 3.842 | 4 |
| H17 | H19 | 4.295 | 4 |
| H17 | H19 | 4.196 | 4 |
| H17 | H19 | 4.060 | 4 |
| H18 | H20 | 4.295 | 4 |
| H18 | H20 | 4.196 | 4 |
| H18 | H20 | 4.060 | 4 |
| H19 | H21 | 4.295 | 4 |
| H19 | H21 | 4.196 | 4 |
| H19 | H21 | 4.060 | 4 |
| H20 | H23 | 5.386 | |
| H20 | H23 | 5.221 |
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/bmse000204/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/bmse000204/nmr/set01/spectra/1H_13C_HSQC.png)