5-alpha-pregnane-3,20-dione(allo) (C21H32O2)
BMRB entry bmse000490
Entry DOI: doi:10.13018/BMSE000490
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000490.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000490.molAll files for
bmse000490Time Domain Data:
bmse000490.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 |
|---|---|---|---|
| C16 | C3 | 35.738 | 1 |
| C18 | C4 | 56.831 | 1 |
| C19 | C5 | 54.029 | 1 |
| C21 | C6 | 44.554 | 1 |
| C20 | C7 | 36.060 | 1 |
| C9 | C8 | 39.306 | 4 |
| C14 | C9 | 47.034 | 1 |
| C11 | C10 | 38.913 | 4 |
| C17 | C11 | 64.110 | 1 |
| C5 | C12 | 38.517 | 4 |
| C7 | C13 | 32.020 | 4 |
| C4 | C14 | 29.193 | 4 |
| C6 | C15 | 23.196 | 1 |
| C10 | C16 | 24.797 | 4 |
| C3 | C17 | 13.826 | 1 |
| C2 | C18 | 11.843 | 1 |
| C12 | C19 | 45.027 | 1 |
| C8 | C20 | 21.809 | 4 |
| C13 | C21 | 209.899 | 1 |
| C15 | C22 | 212.270 | 1 |
| C1 | C23 | 31.912 | 1 |
| H52 | H24 | 2.387 | 4 |
| H54 | H25 | 2.293 | 4 |
| H55 | H26 | 0.796 | 1 |
| H43 | H27 | 2.121 | 4 |
| H44 | H28 | 1.675 | 4 |
| H51 | H29 | 1.540 | 4 |
| H47 | H30 | 1.354 | 4 |
| H48 | H31 | 0.944 | 4 |
| H53 | H32 | 2.536 | 1 |
| H35 | H33 | 2.387 | 4 |
| H36 | H34 | 2.293 | 4 |
| H39 | H35 | 2.121 | 4 |
| H40 | H36 | 1.675 | 4 |
| H33 | H37 | 1.540 | 4 |
| H34 | H38 | 1.354 | 4 |
| H37 | H39 | 0.944 | 4 |
| H38 | H40 | 2.387 | 4 |
| H45 | H41 | 2.293 | 4 |
| H46 | H42 | 2.121 | 4 |
| H32 | H43 | 0.633 | 1 |
| H30 | H44 | 0.633 | 1 |
| H31 | H45 | 0.633 | 1 |
| H29 | H46 | 1.015 | 1 |
| H27 | H47 | 1.015 | 1 |
| H28 | H48 | 1.015 | 1 |
| H49 | H49 | 1.675 | 4 |
| H50 | H50 | 1.540 | 4 |
| H41 | H51 | 1.354 | 4 |
| H42 | H52 | 0.944 | 4 |
| H25 | H53 | 2.121 | 1 |
| H26 | H54 | 2.121 | 1 |
| H24 | H55 | 2.121 | 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/bmse000490/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/bmse000490/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/bmse000490/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/bmse000490/nmr/set01/spectra/HH_COSY.png)