Cis-5-dodecenoic Acid (C12H22O2)
BMRB entry bmse000565
Entry DOI: doi:10.13018/BMSE000565
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000565.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000565.molAll files for
bmse000565Time Domain Data:
bmse000565.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C3 | 32.066 | 4 |
| C5 | C4 | 29.958 | 4 |
| C3 | C5 | 29.288 | 4 |
| C6 | C6 | 27.549 | 1 |
| C2 | C7 | 22.952 | 1 |
| C7 | C8 | 131.694 | 1 |
| C9 | C9 | 26.725 | 1 |
| C10 | C10 | 24.895 | 1 |
| C8 | C11 | 128.413 | 1 |
| C1 | C12 | 14.399 | 1 |
| C11 | C13 | 33.713 | 1 |
| C12 | C14 | 180.429 | 1 |
| H22 | H15 | 1.275 | 4 |
| H23 | H16 | 1.275 | 4 |
| H24 | H17 | 1.275 | 4 |
| H25 | H18 | 1.275 | 4 |
| H20 | H19 | 1.275 | 4 |
| H21 | H20 | 1.275 | 4 |
| H26 | H21 | 2.005 | 1 |
| H27 | H22 | 2.005 | 1 |
| H18 | H23 | 1.275 | 4 |
| H19 | H24 | 1.275 | 4 |
| H28 | H25 | 5.418 | 1 |
| H30 | H26 | 2.091 | 1 |
| H31 | H27 | 2.091 | 1 |
| H32 | H28 | 1.696 | 1 |
| H33 | H29 | 1.696 | 1 |
| H29 | H30 | 5.310 | 1 |
| H17 | H31 | 0.880 | 1 |
| H16 | H32 | 0.880 | 1 |
| H15 | H33 | 0.880 | 1 |
| H34 | H34 | 2.359 | 1 |
| H35 | H35 | 2.359 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
