(+)-4-cholesten-3-one (C27H44O)
BMRB entry bmse000519
Entry DOI: doi:10.13018/BMSE000519
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000519.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000519.molAll files for
bmse000519Time Domain Data:
bmse000519.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 | 42.931 | 4 |
| C24 | C3 | 53.663 | 4 |
| C22 | C4 | 36.278 | 4 |
| C25 | C5 | 54.369 | 1 |
| C23 | C6 | 56.428 | 4 |
| C16 | C7 | 40.181 | 4 |
| C12 | C8 | 40.036 | 4 |
| C26 | C9 | 39.138 | 4 |
| C14 | C10 | 36.661 | 4 |
| C11 | C11 | 36.243 | 4 |
| C10 | C12 | 32.597 | 4 |
| C19 | C13 | 36.171 | 4 |
| C5 | C14 | 12.486 | 1 |
| C20 | C15 | 172.166 | 1 |
| C9 | C16 | 34.521 | 4 |
| C15 | C17 | 28.705 | 4 |
| C4 | C18 | 17.924 | 1 |
| C8 | C19 | 24.717 | 4 |
| C3 | C20 | 19.176 | 1 |
| C13 | C21 | 33.488 | 4 |
| C17 | C22 | 124.280 | 1 |
| C21 | C23 | 200.115 | 1 |
| C6 | C24 | 24.355 | 4 |
| C7 | C25 | 21.573 | 4 |
| C18 | C26 | 28.536 | 1 |
| C1 | C27 | 23.339 | 2 |
| C2 | C28 | 23.085 | 2 |
| H71 | H29 | 20.190 | 4 |
| H69 | H30 | 1.837 | 4 |
| H72 | H31 | 1.687 | 4 |
| H70 | H32 | 1.601 | 4 |
| H64 | H33 | 1.505 | 4 |
| H65 | H34 | 1.329 | 4 |
| H56 | H35 | 1.099 | 4 |
| H57 | H36 | 1.001 | 4 |
| H60 | H37 | 20.190 | 4 |
| H61 | H38 | 1.837 | 4 |
| H54 | H39 | 1.687 | 4 |
| H55 | H40 | 1.601 | 4 |
| H52 | H41 | 1.505 | 4 |
| H53 | H42 | 1.329 | 4 |
| H68 | H43 | 1.099 | 4 |
| H42 | H44 | 0.709 | 1 |
| H41 | H45 | 0.709 | 1 |
| H43 | H46 | 0.709 | 1 |
| H50 | H47 | 2.347 | 4 |
| H51 | H48 | 1.001 | 4 |
| H62 | H49 | 20.190 | 4 |
| H63 | H50 | 1.837 | 4 |
| H38 | H51 | 1.180 | 1 |
| H40 | H52 | 1.180 | 1 |
| H39 | H53 | 1.180 | 1 |
| H48 | H54 | 1.687 | 4 |
| H49 | H55 | 1.601 | 4 |
| H35 | H56 | 0.910 | 1 |
| H37 | H57 | 0.910 | 1 |
| H36 | H58 | 0.910 | 1 |
| H58 | H59 | 2.347 | 4 |
| H59 | H60 | 2.347 | 4 |
| H66 | H61 | 5.718 | 1 |
| H44 | H62 | 1.505 | 4 |
| H45 | H63 | 1.329 | 4 |
| H46 | H64 | 1.099 | 4 |
| H47 | H65 | 1.001 | 4 |
| H67 | H66 | 20.190 | 4 |
| H31 | H67 | 0.865 | 1 |
| H30 | H68 | 0.865 | 1 |
| H29 | H69 | 0.865 | 1 |
| H34 | H70 | 0.865 | 1 |
| H33 | H71 | 0.865 | 1 |
| H32 | H72 | 0.865 | 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
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
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
