Petroselinic Acid (C18H34O2)
BMRB entry bmse000852
Entry DOI: doi:10.13018/BMSE000852
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000852.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000852.molAll files for
bmse000852Time Domain Data:
bmse000852.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C3 | 33.201 | 4 |
| C7 | C3 | 31.142 | 4 |
| C7 | C3 | 31.009 | 4 |
| C7 | C3 | 30.916 | 4 |
| C7 | C3 | 30.886 | 4 |
| C7 | C3 | 30.790 | 4 |
| C7 | C3 | 30.608 | 4 |
| C7 | C3 | 30.498 | 4 |
| C7 | C3 | 28.272 | 4 |
| C7 | C3 | 23.865 | 4 |
| C6 | C4 | 33.201 | 4 |
| C6 | C4 | 31.142 | 4 |
| C6 | C4 | 31.009 | 4 |
| C6 | C4 | 30.916 | 4 |
| C6 | C4 | 30.886 | 4 |
| C6 | C4 | 30.790 | 4 |
| C6 | C4 | 30.608 | 4 |
| C6 | C4 | 30.498 | 4 |
| C6 | C4 | 28.272 | 4 |
| C6 | C4 | 23.865 | 4 |
| C8 | C5 | 33.201 | 4 |
| C8 | C5 | 31.142 | 4 |
| C8 | C5 | 31.009 | 4 |
| C8 | C5 | 30.916 | 4 |
| C8 | C5 | 30.886 | 4 |
| C8 | C5 | 30.790 | 4 |
| C8 | C5 | 30.608 | 4 |
| C8 | C5 | 30.498 | 4 |
| C8 | C5 | 28.272 | 4 |
| C8 | C5 | 23.865 | 4 |
| C5 | C6 | 33.201 | 4 |
| C5 | C6 | 31.142 | 4 |
| C5 | C6 | 31.009 | 4 |
| C5 | C6 | 30.916 | 4 |
| C5 | C6 | 30.886 | 4 |
| C5 | C6 | 30.790 | 4 |
| C5 | C6 | 30.608 | 4 |
| C5 | C6 | 30.498 | 4 |
| C5 | C6 | 28.272 | 4 |
| C5 | C6 | 23.865 | 4 |
| C9 | C7 | 33.201 | 4 |
| C9 | C7 | 31.142 | 4 |
| C9 | C7 | 31.009 | 4 |
| C9 | C7 | 30.916 | 4 |
| C9 | C7 | 30.886 | 4 |
| C9 | C7 | 30.790 | 4 |
| C9 | C7 | 30.608 | 4 |
| C9 | C7 | 30.498 | 4 |
| C9 | C7 | 28.272 | 4 |
| C9 | C7 | 23.865 | 4 |
| C4 | C8 | 33.201 | 4 |
| C4 | C8 | 31.142 | 4 |
| C4 | C8 | 31.009 | 4 |
| C4 | C8 | 30.916 | 4 |
| C4 | C8 | 30.886 | 4 |
| C4 | C8 | 30.790 | 4 |
| C4 | C8 | 30.608 | 4 |
| C4 | C8 | 30.498 | 4 |
| C4 | C8 | 28.272 | 4 |
| C4 | C8 | 23.865 | 4 |
| C10 | C9 | 33.201 | 4 |
| C10 | C9 | 31.142 | 4 |
| C10 | C9 | 31.009 | 4 |
| C10 | C9 | 30.916 | 4 |
| C10 | C9 | 30.886 | 4 |
| C10 | C9 | 30.790 | 4 |
| C10 | C9 | 30.608 | 4 |
| C10 | C9 | 30.498 | 4 |
| C10 | C9 | 28.272 | 4 |
| C10 | C9 | 23.865 | 4 |
| C3 | C10 | 33.201 | 4 |
| C3 | C10 | 31.142 | 4 |
| C3 | C10 | 31.009 | 4 |
| C3 | C10 | 30.916 | 4 |
| C3 | C10 | 30.886 | 4 |
| C3 | C10 | 30.790 | 4 |
| C3 | C10 | 30.608 | 4 |
| C3 | C10 | 30.498 | 4 |
| C3 | C10 | 28.272 | 4 |
| C3 | C10 | 23.865 | 4 |
| C11 | C11 | 33.201 | 4 |
| C11 | C11 | 31.142 | 4 |
| C11 | C11 | 31.009 | 4 |
| C11 | C11 | 30.916 | 4 |
| C11 | C11 | 30.886 | 4 |
| C11 | C11 | 30.790 | 4 |
| C11 | C11 | 30.608 | 4 |
| C11 | C11 | 30.498 | 4 |
| C11 | C11 | 28.272 | 4 |
| C11 | C11 | 23.865 | 4 |
| C2 | C12 | 33.201 | 4 |
| C2 | C12 | 31.142 | 4 |
| C2 | C12 | 31.009 | 4 |
| C2 | C12 | 30.916 | 4 |
| C2 | C12 | 30.886 | 4 |
| C2 | C12 | 30.790 | 4 |
| C2 | C12 | 30.608 | 4 |
| C2 | C12 | 30.498 | 4 |
| C2 | C12 | 28.272 | 4 |
| C2 | C12 | 23.865 | 4 |
| C12 | C13 | 130.934 | 4 |
| C12 | C13 | 130.878 | 4 |
| C14 | C14 | 33.201 | 4 |
| C14 | C14 | 31.142 | 4 |
| C14 | C14 | 31.009 | 4 |
| C14 | C14 | 30.916 | 4 |
| C14 | C14 | 30.886 | 4 |
| C14 | C14 | 30.790 | 4 |
| C14 | C14 | 30.608 | 4 |
| C14 | C14 | 30.498 | 4 |
| C14 | C14 | 28.272 | 4 |
| C14 | C14 | 23.865 | 4 |
| C15 | C15 | 33.201 | 4 |
| C15 | C15 | 31.142 | 4 |
| C15 | C15 | 31.009 | 4 |
| C15 | C15 | 30.916 | 4 |
| C15 | C15 | 30.886 | 4 |
| C15 | C15 | 30.790 | 4 |
| C15 | C15 | 30.608 | 4 |
| C15 | C15 | 30.498 | 4 |
| C15 | C15 | 28.272 | 4 |
| C15 | C15 | 23.865 | 4 |
| C1 | C16 | 14.572 | 1 |
| C13 | C17 | 130.934 | 4 |
| C13 | C17 | 130.878 | 4 |
| C16 | C18 | 27.640 | 1 |
| C17 | C19 | 39.311 | 1 |
| C18 | C20 | 183.094 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000852/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000852/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000852/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000852/nmr/set01/spectra/HH_COSY/00.png)