Palmitoleic Acid (C16H30O2)
BMRB entry bmse000926
Entry DOI: doi:10.13018/BMSE000926
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000926.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000926.molAll files for
bmse000926Time Domain Data:
bmse000926.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C11 | C3 | 31.790 | 4 |
| C11 | C3 | 29.738 | 4 |
| C11 | C3 | 29.675 | 4 |
| C11 | C3 | 29.147 | 4 |
| C11 | C3 | 29.067 | 4 |
| C11 | C3 | 29.030 | 4 |
| C11 | C3 | 29.000 | 4 |
| C11 | C3 | 27.223 | 4 |
| C11 | C3 | 27.152 | 4 |
| C11 | C3 | 22.672 | 4 |
| C12 | C4 | 31.790 | 4 |
| C12 | C4 | 29.738 | 4 |
| C12 | C4 | 29.675 | 4 |
| C12 | C4 | 29.147 | 4 |
| C12 | C4 | 29.067 | 4 |
| C12 | C4 | 29.030 | 4 |
| C12 | C4 | 29.000 | 4 |
| C12 | C4 | 27.223 | 4 |
| C12 | C4 | 27.152 | 4 |
| C12 | C4 | 22.672 | 4 |
| C10 | C5 | 31.790 | 4 |
| C10 | C5 | 29.738 | 4 |
| C10 | C5 | 29.675 | 4 |
| C10 | C5 | 29.147 | 4 |
| C10 | C5 | 29.067 | 4 |
| C10 | C5 | 29.030 | 4 |
| C10 | C5 | 29.000 | 4 |
| C10 | C5 | 27.223 | 4 |
| C10 | C5 | 27.152 | 4 |
| C10 | C5 | 22.672 | 4 |
| C13 | C6 | 31.790 | 4 |
| C13 | C6 | 29.738 | 4 |
| C13 | C6 | 29.675 | 4 |
| C13 | C6 | 29.147 | 4 |
| C13 | C6 | 29.067 | 4 |
| C13 | C6 | 29.030 | 4 |
| C13 | C6 | 29.000 | 4 |
| C13 | C6 | 27.223 | 4 |
| C13 | C6 | 27.152 | 4 |
| C13 | C6 | 22.672 | 4 |
| C9 | C7 | 31.790 | 4 |
| C9 | C7 | 29.738 | 4 |
| C9 | C7 | 29.675 | 4 |
| C9 | C7 | 29.147 | 4 |
| C9 | C7 | 29.067 | 4 |
| C9 | C7 | 29.030 | 4 |
| C9 | C7 | 29.000 | 4 |
| C9 | C7 | 27.223 | 4 |
| C9 | C7 | 27.152 | 4 |
| C9 | C7 | 22.672 | 4 |
| C14 | C8 | 24.65 | 1 |
| C4 | C9 | 31.790 | 4 |
| C4 | C9 | 29.738 | 4 |
| C4 | C9 | 29.675 | 4 |
| C4 | C9 | 29.147 | 4 |
| C4 | C9 | 29.067 | 4 |
| C4 | C9 | 29.030 | 4 |
| C4 | C9 | 29.000 | 4 |
| C4 | C9 | 27.223 | 4 |
| C4 | C9 | 27.152 | 4 |
| C4 | C9 | 22.672 | 4 |
| C5 | C10 | 31.790 | 4 |
| C5 | C10 | 29.738 | 4 |
| C5 | C10 | 29.675 | 4 |
| C5 | C10 | 29.147 | 4 |
| C5 | C10 | 29.067 | 4 |
| C5 | C10 | 29.030 | 4 |
| C5 | C10 | 29.000 | 4 |
| C5 | C10 | 27.223 | 4 |
| C5 | C10 | 27.152 | 4 |
| C5 | C10 | 22.672 | 4 |
| C3 | C11 | 31.790 | 4 |
| C3 | C11 | 29.738 | 4 |
| C3 | C11 | 29.675 | 4 |
| C3 | C11 | 29.147 | 4 |
| C3 | C11 | 29.067 | 4 |
| C3 | C11 | 29.030 | 4 |
| C3 | C11 | 29.000 | 4 |
| C3 | C11 | 27.223 | 4 |
| C3 | C11 | 27.152 | 4 |
| C3 | C11 | 22.672 | 4 |
| C6 | C12 | 31.790 | 4 |
| C6 | C12 | 29.738 | 4 |
| C6 | C12 | 29.675 | 4 |
| C6 | C12 | 29.147 | 4 |
| C6 | C12 | 29.067 | 4 |
| C6 | C12 | 29.030 | 4 |
| C6 | C12 | 29.000 | 4 |
| C6 | C12 | 27.223 | 4 |
| C6 | C12 | 27.152 | 4 |
| C6 | C12 | 22.672 | 4 |
| C8 | C13 | 130.022 | 4 |
| C8 | C13 | 129.730 | 4 |
| C2 | C14 | 31.790 | 4 |
| C2 | C14 | 29.738 | 4 |
| C2 | C14 | 29.675 | 4 |
| C2 | C14 | 29.147 | 4 |
| C2 | C14 | 29.067 | 4 |
| C2 | C14 | 29.030 | 4 |
| C2 | C14 | 29.000 | 4 |
| C2 | C14 | 27.223 | 4 |
| C2 | C14 | 27.152 | 4 |
| C2 | C14 | 22.672 | 4 |
| C15 | C15 | 34.05 | 1 |
| C7 | C16 | 130.022 | 4 |
| C7 | C16 | 129.730 | 4 |
| C1 | C17 | 14.13 | 1 |
| C16 | C18 | 180.21 | 1 |
| H38 | H19 | 2.012 | 4 |
| H38 | H19 | 1.310 | 4 |
| H39 | H20 | 2.012 | 4 |
| H39 | H20 | 1.310 | 4 |
| H40 | H21 | 2.012 | 4 |
| H40 | H21 | 1.310 | 4 |
| H41 | H22 | 2.012 | 4 |
| H41 | H22 | 1.310 | 4 |
| H36 | H23 | 2.012 | 4 |
| H36 | H23 | 1.310 | 4 |
| H37 | H24 | 2.012 | 4 |
| H37 | H24 | 1.310 | 4 |
| H42 | H25 | 2.012 | 4 |
| H42 | H25 | 1.310 | 4 |
| H43 | H26 | 2.012 | 4 |
| H43 | H26 | 1.310 | 4 |
| H34 | H27 | 2.012 | 4 |
| H34 | H27 | 1.310 | 4 |
| H35 | H28 | 2.012 | 4 |
| H35 | H28 | 1.310 | 4 |
| H44 | H29 | 1.634 | 1 |
| H45 | H30 | 1.634 | 1 |
| H26 | H31 | 2.012 | 4 |
| H26 | H31 | 1.310 | 4 |
| H27 | H32 | 2.012 | 4 |
| H27 | H32 | 1.310 | 4 |
| H28 | H33 | 2.012 | 4 |
| H28 | H33 | 1.310 | 4 |
| H29 | H34 | 2.012 | 4 |
| H29 | H34 | 1.310 | 4 |
| H24 | H35 | 2.012 | 4 |
| H24 | H35 | 1.310 | 4 |
| H25 | H36 | 2.012 | 4 |
| H25 | H36 | 1.310 | 4 |
| H30 | H37 | 2.012 | 4 |
| H30 | H37 | 1.310 | 4 |
| H31 | H38 | 2.012 | 4 |
| H31 | H38 | 1.310 | 4 |
| H33 | H39 | 5.347 | 4 |
| H22 | H40 | 2.012 | 4 |
| H22 | H40 | 1.310 | 4 |
| H23 | H41 | 2.012 | 4 |
| H23 | H41 | 1.310 | 4 |
| H46 | H42 | 2.350 | 1 |
| H47 | H43 | 2.350 | 1 |
| H32 | H44 | 5.347 | 4 |
| H20 | H45 | 0.884 | 1 |
| H21 | H46 | 0.884 | 1 |
| H19 | H47 | 0.884 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
