5-pregnen-3-beta-ol-20-one (C21H32O2)
BMRB entry bmse000476
Entry DOI: doi:10.13018/BMSE000476
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000476.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000476.molAll files for
bmse000476Time Domain Data:
bmse000476.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 |
|---|---|---|---|
| C21 | C3 | 44.331 | 1 |
| C18 | C4 | 57.233 | 1 |
| C16 | C5 | 32.172 | 1 |
| C19 | C6 | 50.293 | 1 |
| C20 | C7 | 36.837 | 1 |
| C11 | C8 | 39.154 | 1 |
| C17 | C9 | 64.028 | 1 |
| C9 | C10 | 37.582 | 4 |
| C7 | C11 | 32.091 | 4 |
| C6 | C12 | 23.129 | 1 |
| C5 | C13 | 24.814 | 4 |
| C14 | C14 | 141.104 | 1 |
| C3 | C15 | 13.553 | 1 |
| C10 | C16 | 21.407 | 4 |
| C4 | C17 | 121.699 | 1 |
| C2 | C18 | 19.713 | 1 |
| C12 | C19 | 42.560 | 1 |
| C8 | C20 | 37.582 | 4 |
| C13 | C21 | 209.956 | 1 |
| C15 | C22 | 71.995 | 1 |
| C1 | C23 | 31.913 | 1 |
| H53 | H24 | 1.151 | 4 |
| H51 | H25 | 2.009 | 4 |
| H54 | H26 | 1.001 | 1 |
| H46 | H27 | 1.846 | 4 |
| H47 | H28 | 1.568 | 4 |
| H52 | H29 | 2.524 | 1 |
| H42 | H30 | 1.151 | 4 |
| H43 | H31 | 2.009 | 4 |
| H38 | H32 | 1.846 | 4 |
| H39 | H33 | 1.568 | 4 |
| H36 | H34 | 2.203 | 4 |
| H37 | H35 | 2.203 | 4 |
| H34 | H36 | 1.151 | 4 |
| H35 | H37 | 2.009 | 4 |
| H30 | H38 | 0.623 | 1 |
| H32 | H39 | 0.623 | 1 |
| H31 | H40 | 0.623 | 1 |
| H44 | H41 | 1.846 | 4 |
| H45 | H42 | 1.568 | 4 |
| H33 | H43 | 5.342 | 1 |
| H27 | H44 | 1.001 | 1 |
| H29 | H45 | 1.001 | 1 |
| H28 | H46 | 1.001 | 1 |
| H48 | H47 | 2.203 | 4 |
| H49 | H48 | 2.203 | 4 |
| H40 | H49 | 1.151 | 4 |
| H41 | H50 | 2.009 | 4 |
| H50 | H51 | 3.519 | 1 |
| H25 | H52 | 2.116 | 1 |
| H26 | H53 | 2.116 | 1 |
| H24 | H54 | 2.116 | 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/bmse000476/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/bmse000476/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/bmse000476/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/bmse000476/nmr/set01/spectra/HH_COSY.png)