2-octenoic Acid (C8H14O2)
BMRB entry bmse000616
Entry DOI: doi:10.13018/BMSE000616
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000616.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000616.molAll files for
bmse000616Time Domain Data:
bmse000616.zipSample 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 |
|---|---|---|---|
| C3 | C3 | 30.717 | 1 |
| C4 | C4 | 27.399 | 1 |
| C2 | C5 | 21.869 | 1 |
| C5 | C6 | 31.376 | 1 |
| C1 | C7 | 13.371 | 1 |
| C6 | C8 | 146.424 | 1 |
| C7 | C9 | 125.869 | 1 |
| C8 | C10 | 176.256 | 1 |
| H16 | H11 | 1.285 | 4 |
| H17 | H12 | 1.285 | 4 |
| H18 | H13 | 1.433 | 1 |
| H19 | H14 | 1.433 | 1 |
| H14 | H15 | 1.285 | 4 |
| H15 | H16 | 1.285 | 4 |
| H20 | H17 | 2.152 | 1 |
| H21 | H18 | 2.152 | 1 |
| H13 | H19 | 0.858 | 1 |
| H11 | H20 | 0.858 | 1 |
| H12 | H21 | 0.858 | 1 |
| H22 | H22 | 6.641 | 1 |
| H23 | H23 | 5.795 | 1 |
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
