4-Methyl-2-oxovaleric Acid (C6H10O3)
BMRB entry bmse000383
Entry DOI: doi:10.13018/BMSE000383
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000383.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000383.molAll files for
bmse000383Time Domain Data:
bmse000383.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 |
|---|---|---|---|
| C4 | C4 | 26.901 | 1 |
| C3 | C5 | 50.948 | 1 |
| C1 | C6 | 24.495 | 2 |
| C2 | C7 | 24.495 | 2 |
| C5 | C8 | 210.704 | 1 |
| C6 | C9 | 174.096 | 1 |
| H18 | H10 | 2.085 | 1 |
| H16 | H11 | 2.598 | 2 |
| H17 | H12 | 2.598 | 2 |
| H10 | H13 | 0.925 | 2 |
| H11 | H14 | 0.925 | 2 |
| H12 | H15 | 0.925 | 2 |
| H13 | H16 | 0.925 | 2 |
| H14 | H17 | 0.925 | 2 |
| H15 | H18 | 0.925 | 2 |
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
