Trans_dehydroandrosterone (C19H28O2)
BMRB entry bmse000665
Entry DOI: doi:10.13018/BMSE000665
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000665.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000665.molAll files for
bmse000665Time Domain Data:
bmse000665.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C16 | C3 | 51.344 | 1 |
| C14 | C4 | 32.303 | 1 |
| C15 | C5 | 52.471 | 1 |
| C19 | C6 | 47.921 | 1 |
| C18 | C7 | 37.455 | 1 |
| C8 | C8 | 38.148 | 4 |
| C8 | C8 | 32.453 | 4 |
| C8 | C8 | 31.471 | 4 |
| C8 | C8 | 21.097 | 4 |
| C10 | C9 | 38.148 | 4 |
| C10 | C9 | 32.453 | 4 |
| C10 | C9 | 31.471 | 4 |
| C10 | C9 | 21.097 | 4 |
| C5 | C10 | 22.421 | 1 |
| C4 | C11 | 38.148 | 4 |
| C4 | C11 | 32.453 | 4 |
| C4 | C11 | 31.471 | 4 |
| C4 | C11 | 21.097 | 4 |
| C12 | C12 | 142.513 | 1 |
| C9 | C13 | 38.148 | 4 |
| C9 | C13 | 32.453 | 4 |
| C9 | C13 | 31.471 | 4 |
| C9 | C13 | 21.097 | 4 |
| C6 | C15 | 36.009 | 1 |
| C3 | C16 | 121.121 | 1 |
| C2 | C17 | 13.766 | 1 |
| C1 | C18 | 19.792 | 1 |
| C11 | C19 | 43.278 | 1 |
| C7 | C20 | 38.148 | 4 |
| C7 | C20 | 32.453 | 4 |
| C7 | C20 | 31.471 | 4 |
| C7 | C20 | 21.097 | 4 |
| C13 | C21 | 71.592 | 1 |
| H48 | H22 | 1.010 | 1 |
| H46 | H23 | 1.678 | 1 |
| H47 | H24 | 1.328 | 1 |
| H37 | H25 | 2.118 | 4 |
| H37 | H25 | 1.865 | 4 |
| H37 | H25 | 1.768 | 4 |
| H37 | H25 | 1.239 | 4 |
| H37 | H25 | 1.093 | 4 |
| H37 | H25 | 1.678 | 4 |
| H37 | H25 | 1.538 | 4 |
| H37 | H25 | 2.118 | 4 |
| H38 | H26 | 2.118 | 4 |
| H38 | H26 | 1.865 | 4 |
| H38 | H26 | 1.768 | 4 |
| H38 | H26 | 1.239 | 4 |
| H38 | H26 | 1.093 | 4 |
| H38 | H26 | 1.678 | 4 |
| H38 | H26 | 1.538 | 4 |
| H38 | H26 | 2.118 | 4 |
| H41 | H27 | 2.118 | 4 |
| H41 | H27 | 1.865 | 4 |
| H41 | H27 | 1.768 | 4 |
| H41 | H27 | 1.239 | 4 |
| H41 | H27 | 1.093 | 4 |
| H41 | H27 | 1.678 | 4 |
| H41 | H27 | 1.538 | 4 |
| H41 | H27 | 2.118 | 4 |
| H42 | H28 | 2.118 | 4 |
| H42 | H28 | 1.865 | 4 |
| H42 | H28 | 1.768 | 4 |
| H42 | H28 | 1.239 | 4 |
| H42 | H28 | 1.093 | 4 |
| H42 | H28 | 1.678 | 4 |
| H42 | H28 | 1.538 | 4 |
| H42 | H28 | 2.118 | 4 |
| H31 | H29 | 1.991 | 1 |
| H32 | H30 | 1.991 | 1 |
| H29 | H31 | 2.118 | 4 |
| H29 | H31 | 1.865 | 4 |
| H29 | H31 | 1.768 | 4 |
| H29 | H31 | 1.239 | 4 |
| H29 | H31 | 1.093 | 4 |
| H29 | H31 | 1.678 | 4 |
| H29 | H31 | 1.538 | 4 |
| H30 | H32 | 2.118 | 4 |
| H30 | H32 | 1.865 | 4 |
| H30 | H32 | 1.768 | 4 |
| H30 | H32 | 1.239 | 4 |
| H30 | H32 | 1.093 | 4 |
| H30 | H32 | 1.678 | 4 |
| H30 | H32 | 1.538 | 4 |
| H39 | H33 | 2.118 | 4 |
| H39 | H33 | 1.865 | 4 |
| H39 | H33 | 1.768 | 4 |
| H39 | H33 | 1.239 | 4 |
| H39 | H33 | 1.093 | 4 |
| H39 | H33 | 1.678 | 4 |
| H39 | H33 | 1.538 | 4 |
| H40 | H34 | 2.118 | 4 |
| H40 | H34 | 1.865 | 4 |
| H40 | H34 | 1.768 | 4 |
| H40 | H34 | 1.239 | 4 |
| H40 | H34 | 1.093 | 4 |
| H40 | H34 | 1.678 | 4 |
| H40 | H34 | 1.538 | 4 |
| H33 | H35 | 2.4039 | 1 |
| H33 | H35 | 1.991 | 1 |
| H34 | H36 | 2.4039 | 1 |
| H34 | H36 | 1.991 | 1 |
| H28 | H37 | 5.359 | 1 |
| H27 | H38 | 0.866 | 1 |
| H26 | H39 | 0.866 | 1 |
| H25 | H40 | 0.866 | 1 |
| H22 | H41 | 1.052 | 1 |
| H23 | H42 | 1.052 | 1 |
| H24 | H43 | 1.052 | 1 |
| H43 | H44 | 2.233 | 1 |
| H44 | H45 | 2.233 | 1 |
| H35 | H46 | 2.118 | 4 |
| H35 | H46 | 1.865 | 4 |
| H35 | H46 | 1.768 | 4 |
| H35 | H46 | 1.239 | 4 |
| H35 | H46 | 1.093 | 4 |
| H35 | H46 | 1.678 | 4 |
| H35 | H46 | 1.538 | 4 |
| H36 | H47 | 2.118 | 4 |
| H36 | H47 | 1.865 | 4 |
| H36 | H47 | 1.768 | 4 |
| H36 | H47 | 1.239 | 4 |
| H36 | H47 | 1.093 | 4 |
| H36 | H47 | 1.678 | 4 |
| H36 | H47 | 1.538 | 4 |
| H45 | H48 | 3.405 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, 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/bmse000665/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, 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/bmse000665/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, 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/bmse000665/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, 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/bmse000665/nmr/set01/spectra/HH_COSY.png)