Pentadecanoic Acid (C15H30O2)
BMRB entry bmse000558
Entry DOI: doi:10.13018/BMSE000558
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000558.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000558.molAll files for
bmse000558Time Domain Data:
bmse000558.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 |
|---|---|---|---|
| C8 | C3 | 34.585 | 4 |
| C7 | C4 | 32.307 | 4 |
| C9 | C5 | 32.248 | 4 |
| C6 | C6 | 32.095 | 4 |
| C10 | C7 | 32.019 | 4 |
| C5 | C8 | 31.898 | 4 |
| C11 | C9 | 31.716 | 4 |
| C4 | C10 | 34.585 | 4 |
| C12 | C11 | 32.307 | 4 |
| C3 | C12 | 32.248 | 4 |
| C13 | C13 | 27.327 | 1 |
| C2 | C14 | 25.355 | 1 |
| C14 | C15 | 36.707 | 1 |
| C1 | C16 | 16.776 | 1 |
| C15 | C17 | 182.788 | 1 |
| H33 | H18 | 1.256 | 4 |
| H34 | H19 | 1.256 | 4 |
| H31 | H20 | 1.256 | 4 |
| H32 | H21 | 1.256 | 4 |
| H35 | H22 | 1.256 | 4 |
| H36 | H23 | 1.256 | 4 |
| H29 | H24 | 1.256 | 4 |
| H30 | H25 | 1.256 | 4 |
| H37 | H26 | 1.256 | 4 |
| H38 | H27 | 1.256 | 4 |
| H27 | H28 | 1.256 | 4 |
| H28 | H29 | 1.256 | 4 |
| H39 | H30 | 1.256 | 4 |
| H40 | H31 | 1.256 | 4 |
| H25 | H32 | 1.256 | 4 |
| H26 | H33 | 1.256 | 4 |
| H41 | H34 | 1.256 | 4 |
| H42 | H35 | 1.256 | 4 |
| H23 | H36 | 1.256 | 4 |
| H24 | H37 | 1.256 | 4 |
| H43 | H38 | 1.631 | 1 |
| H44 | H39 | 1.631 | 1 |
| H21 | H40 | 1.256 | 4 |
| H22 | H41 | 1.256 | 4 |
| H45 | H42 | 2.347 | 1 |
| H46 | H43 | 2.347 | 1 |
| H20 | H44 | 0.880 | 1 |
| H18 | H45 | 0.880 | 1 |
| H19 | H46 | 0.880 | 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
