21-hydroxyprogesterone (C21H30O3)
BMRB entry bmse000535
Entry DOI: doi:10.13018/BMSE000535
Data source: Madison Metabolomics Consortium - Francisca Jofre, Fabien Gourdon, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000535.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000535.molAll files for
bmse000535Time Domain Data:
bmse000535.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 | C4 | 56.007 | 1 |
| C21 | C5 | 44.604 | 1 |
| C15 | C6 | 35.474 | 1 |
| C17 | C7 | 53.498 | 1 |
| C20 | C8 | 38.493 | 1 |
| C18 | C9 | 58.972 | 1 |
| C10 | C10 | 38.31 | 1 |
| C8 | C11 | 20.861 | 1 |
| C5 | C12 | 24.411 | 1 |
| C4 | C13 | 31.804 | 1 |
| C6 | C14 | 22.875 | 1 |
| C13 | C15 | 170.642 | 1 |
| C2 | C16 | 13.41 | 1 |
| C3 | C17 | 32.661 | 1 |
| C9 | C18 | 35.647 | 1 |
| C1 | C19 | 17.308 | 1 |
| C19 | C20 | 210.071 | 1 |
| C7 | C21 | 33.865 | 1 |
| C11 | C22 | 123.934 | 1 |
| C14 | C23 | 199.361 | 1 |
| C12 | C24 | 69.35 | 1 |
| H51 | H25 | 1.184 | 1 |
| H50 | H26 | 1.667 | 4 |
| H52 | H27 | 0.979 | 1 |
| H53 | H28 | 2.346 | 4 |
| H45 | H29 | 1.952 | 4 |
| H45 | H29 | 1.377 | 4 |
| H46 | H30 | 1.952 | 4 |
| H46 | H30 | 1.377 | 4 |
| H41 | H31 | 1.667 | 4 |
| H41 | H31 | 1.377 | 4 |
| H42 | H32 | 1.667 | 4 |
| H42 | H32 | 1.377 | 4 |
| H35 | H33 | 1.667 | 4 |
| H35 | H33 | 1.377 | 4 |
| H36 | H34 | 1.667 | 4 |
| H36 | H34 | 1.377 | 4 |
| H33 | H35 | 1.868 | 2 |
| H33 | H35 | 1.070 | 2 |
| H34 | H36 | 1.868 | 2 |
| H34 | H36 | 1.070 | 2 |
| H37 | H37 | 2.346 | 4 |
| H37 | H37 | 1.667 | 4 |
| H38 | H38 | 2.346 | 4 |
| H38 | H38 | 1.667 | 4 |
| H28 | H39 | 0.695 | 1 |
| H30 | H40 | 0.695 | 1 |
| H29 | H41 | 0.695 | 1 |
| H31 | H42 | 2.346 | 4 |
| H32 | H43 | 2.346 | 4 |
| H43 | H44 | 2.037 | 4 |
| H43 | H44 | 1.667 | 4 |
| H44 | H45 | 2.037 | 4 |
| H44 | H45 | 1.667 | 4 |
| H25 | H46 | 1.189 | 1 |
| H27 | H47 | 1.189 | 1 |
| H26 | H48 | 1.189 | 1 |
| H39 | H49 | 2.346 | 4 |
| H40 | H50 | 2.346 | 4 |
| H47 | H51 | 5.737 | 1 |
| H48 | H52 | 4.193 | 1 |
| H49 | H53 | 4.193 | 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/bmse000535/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/bmse000535/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/bmse000535/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/bmse000535/nmr/set01/spectra/HH_COSY.png)