Prephenic Acid (C10H10O6)
BMRB entry bmse000108
Entry DOI: doi:10.13018/BMSE000108
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000108.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000108.molAll files for
bmse000108Time Domain Data:
bmse000108.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C1 | 51.246 | 1 |
| C4 | C2 | 134.012 | 4 |
| C4 | C2 | 130.355 | 4 |
| C2 | C3 | 134.012 | 4 |
| C2 | C3 | 130.355 | 4 |
| C6 | C4 | 64.073 | 1 |
| C1 | C5 | 134.012 | 4 |
| C1 | C5 | 130.355 | 4 |
| C3 | C6 | 134.012 | 4 |
| C3 | C6 | 130.355 | 4 |
| C5 | C8 | 50.655 | 1 |
| H20 | H18 | 5.988 | 4 |
| H18 | H19 | 5.988 | 4 |
| H23 | H20 | 4.516 | 1 |
| H17 | H21 | 5.988 | 4 |
| H19 | H22 | 5.988 | 4 |
| H21 | H23 | 3.136 | 1 |
| H22 | H24 | 3.136 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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/bmse000108/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 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/bmse000108/nmr/set01/spectra/1H_13C_HSQC.png)