Benzylsuccinic Acid (C11H12O4)
BMRB entry bmse000695
Entry DOI: doi:10.13018/BMSE000695
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000695.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000695.molAll files for
bmse000695Time Domain Data:
bmse000695.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C5 | 43.986 | 1 |
| C6 | C6 | 38.275 | 1 |
| C7 | C7 | 35.553 | 1 |
| C8 | C8 | 139.545 | 1 |
| C11 | C9 | 177.137 | 1 |
| C4 | C10 | 129.781 | 4 |
| C5 | C11 | 129.099 | 4 |
| C10 | C12 | 174.722 | 1 |
| C2 | C13 | 127.189 | 4 |
| C3 | C14 | 129.781 | 4 |
| C1 | C15 | 129.099 | 4 |
| H25 | H16 | 3.038 | 4 |
| H21 | H17 | 3.038 | 4 |
| H22 | H18 | 2.787 | 4 |
| H23 | H19 | 2.552 | 2 |
| H24 | H20 | 2.306 | 2 |
| H19 | H21 | 7.248 | 4 |
| H20 | H22 | 7.178 | 4 |
| H17 | H23 | 7.248 | 4 |
| H18 | H24 | 7.178 | 4 |
| H16 | H25 | 7.248 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000695/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000695/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000695/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000695/nmr/set01/spectra/HH_COSY.png)