5-alpha-cholestan-3-one (C27H46O)
BMRB entry bmse000489
Entry DOI: doi:10.13018/BMSE000489
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000489.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000489.molAll files for
bmse000489Time Domain Data:
bmse000489.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C27 | C2 | 42.976 | 1 |
| C24 | C3 | 56.658 | 4 |
| C22 | C4 | 36.179 | 4 |
| C25 | C5 | 54.189 | 4 |
| C26 | C6 | 36.033 | 1 |
| C23 | C7 | 56.658 | 4 |
| C16 | C8 | 45.133 | 4 |
| C14 | C9 | 40.292 | 4 |
| C12 | C10 | 39.896 | 4 |
| C20 | C11 | 47.098 | 4 |
| C10 | C12 | 38.955 | 4 |
| C11 | C13 | 38.599 | 4 |
| C9 | C14 | 36.537 | 4 |
| C15 | C15 | 32.112 | 4 |
| C5 | C16 | 12.459 | 1 |
| C19 | C17 | 35.783 | 4 |
| C4 | C18 | 11.859 | 1 |
| C17 | C19 | 29.369 | 4 |
| C13 | C20 | 28.633 | 4 |
| C8 | C21 | 24.618 | 4 |
| C21 | C22 | 212.584 | 1 |
| C3 | C23 | 19.055 | 1 |
| C6 | C24 | 24.220 | 4 |
| C7 | C25 | 21.840 | 4 |
| C18 | C26 | 38.839 | 4 |
| C1 | C27 | 23.218 | 4 |
| C2 | C28 | 22.957 | 4 |
| H73 | H29 | 2.326 | 4 |
| H71 | H30 | 2.031 | 4 |
| H74 | H31 | 1.814 | 4 |
| H72 | H32 | 1.690 | 4 |
| H64 | H33 | 1.637 | 4 |
| H65 | H34 | 1.525 | 4 |
| H60 | H35 | 1.308 | 4 |
| H61 | H36 | 1.105 | 4 |
| H56 | H37 | 0.720 | 4 |
| H57 | H38 | 2.326 | 4 |
| H70 | H39 | 2.031 | 4 |
| H52 | H40 | 1.814 | 4 |
| H53 | H41 | 1.690 | 4 |
| H54 | H42 | 1.637 | 4 |
| H55 | H43 | 1.525 | 4 |
| H50 | H44 | 1.308 | 4 |
| H51 | H45 | 1.105 | 4 |
| H62 | H46 | 0.720 | 4 |
| H63 | H47 | 2.326 | 4 |
| H41 | H48 | 0.675 | 1 |
| H43 | H49 | 0.675 | 1 |
| H42 | H50 | 0.675 | 1 |
| H69 | H51 | 2.031 | 4 |
| H40 | H52 | 1.005 | 1 |
| H38 | H53 | 1.005 | 1 |
| H39 | H54 | 1.005 | 1 |
| H66 | H55 | 1.814 | 4 |
| H67 | H56 | 1.690 | 4 |
| H58 | H57 | 1.637 | 4 |
| H59 | H58 | 1.525 | 4 |
| H48 | H59 | 1.308 | 4 |
| H49 | H60 | 1.105 | 4 |
| H37 | H61 | 0.905 | 1 |
| H36 | H62 | 0.905 | 1 |
| H35 | H63 | 0.905 | 1 |
| H44 | H64 | 0.720 | 4 |
| H45 | H65 | 2.326 | 4 |
| H46 | H66 | 2.031 | 4 |
| H47 | H67 | 1.814 | 4 |
| H68 | H68 | 1.690 | 4 |
| H31 | H69 | 0.863 | 1 |
| H29 | H70 | 0.863 | 1 |
| H30 | H71 | 0.863 | 1 |
| H32 | H72 | 0.863 | 1 |
| H34 | H73 | 0.863 | 1 |
| H33 | H74 | 0.863 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, 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/bmse000489/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, 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/bmse000489/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, 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/bmse000489/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, 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/bmse000489/nmr/set01/spectra/HH_COSY.png)