L-Valine (C5H11NO2)
BMRB entry bmse000052
Entry DOI: doi:10.13018/BMSE000052
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000052.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000052.molAll files for
bmse000052Time Domain Data:
bmse000052.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C2 | 63.084 | 1 |
| C5 | C3 | 177.086 | 1 |
| C3 | C5 | 31.834 | 1 |
| C1 | C6 | 20.696 | 2 |
| C1 | C6 | 19.368 | 2 |
| C2 | C7 | 20.696 | 2 |
| C2 | C7 | 19.368 | 2 |
| H16 | H11 | 3.599 | 1 |
| H15 | H12 | 2.266 | 1 |
| H9 | H13 | 1.034 | 2 |
| H9 | H13 | 0.981 | 2 |
| H11 | H14 | 1.034 | 2 |
| H11 | H14 | 0.981 | 2 |
| H10 | H15 | 1.034 | 2 |
| H10 | H15 | 0.981 | 2 |
| H13 | H16 | 1.034 | 2 |
| H13 | H16 | 0.981 | 2 |
| H14 | H17 | 1.034 | 2 |
| H14 | H17 | 0.981 | 2 |
| H12 | H18 | 1.034 | 2 |
| H12 | H18 | 0.981 | 2 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #3: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000052/nmr/set01/spectra/HH_TOCSY/00.png)
4: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000052/nmr/set01/spectra/1H_13C_HSQC/00.png)
8: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000052/nmr/set01/spectra/1H_13C_HMBC/00.png)
9: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000052/nmr/set01/spectra/HH_COSY/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz