2-phenylbutyric Acid (C10H12O2)
BMRB entry bmse000617
Entry DOI: doi:10.13018/BMSE000617
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000617.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000617.molAll files for
bmse000617Time Domain Data:
bmse000617.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C3 | 59.719 | 1 |
| C2 | C4 | 28.996 | 1 |
| C8 | C5 | 144.745 | 1 |
| C1 | C6 | 14.641 | 1 |
| C10 | C7 | 185.824 | 1 |
| C6 | C8 | 131.359 | 4 |
| C7 | C9 | 130.486 | 4 |
| C4 | C10 | 129.351 | 4 |
| C5 | C11 | 131.359 | 4 |
| C3 | C12 | 130.486 | 4 |
| H23 | H13 | 3.383 | 1 |
| H16 | H14 | 1.964 | 2 |
| H17 | H15 | 1.709 | 2 |
| H14 | H16 | 0.882 | 1 |
| H15 | H17 | 0.882 | 1 |
| H13 | H18 | 0.882 | 1 |
| H21 | H19 | 7.362 | 4 |
| H22 | H20 | 7.291 | 4 |
| H19 | H21 | 7.362 | 4 |
| H20 | H22 | 7.291 | 4 |
| H18 | H23 | 7.362 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000617/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000617/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000617/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000617/nmr/set01/spectra/HH_COSY.png)