Benzoate (C7H6O2)
BMRB entry bmse000300
Entry DOI: doi:10.13018/BMSE000300
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000300.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000300.molAll files for
bmse000300Time Domain Data:
bmse000300.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
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 |
|---|---|---|---|
| C7 | C3 | 178.537 | 1 |
| C6 | C4 | 138.912 | 1 |
| C4 | C5 | 131.497 | 1 |
| C5 | C6 | 131.497 | 1 |
| C2 | C7 | 131.018 | 1 |
| C3 | C8 | 131.018 | 1 |
| C1 | C9 | 133.971 | 1 |
| H13 | H11 | 7.863 | 1 |
| H14 | H12 | 7.863 | 1 |
| H11 | H13 | 7.469 | 1 |
| H12 | H14 | 7.469 | 1 |
| H10 | H15 | 7.542 | 1 |
NMR experiments
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/bmse000300/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/bmse000300/nmr/set01/spectra/1H_13C_HSQC.png)