2-hydroxyphenylacetic Acid (C8H8O3)
BMRB entry bmse000715
Entry DOI: doi:10.13018/BMSE000715
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000715.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000715.molAll files for
bmse000715Time Domain Data:
bmse000715.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 |
|---|---|---|---|
| C6 | C4 | 127.004 | 1 |
| C5 | C5 | 42.602 | 1 |
| C7 | C6 | 156.871 | 1 |
| C3 | C7 | 133.93 | 1 |
| C4 | C8 | 118.771 | 1 |
| C1 | C9 | 123.472 | 1 |
| C2 | C10 | 130.997 | 1 |
| C8 | C11 | 183.814 | 1 |
| H16 | H12 | 3.519 | 1 |
| H17 | H13 | 3.519 | 1 |
| H14 | H14 | 7.189 | 4 |
| H15 | H15 | 6.929 | 4 |
| H12 | H16 | 6.929 | 4 |
| H13 | H17 | 7.189 | 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
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
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
