Estrone (C18H22O2)
BMRB entry bmse000549
Entry DOI: doi:10.13018/BMSE000549
Data source: Madison Metabolomics Consortium - Francisca Jofre, Marine Ellin, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000549.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000549.molAll files for
bmse000549Time Domain Data:
bmse000549.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 | 51.148 | 1 |
| C18 | C4 | 48.446 | 1 |
| C15 | C5 | 39.416 | 1 |
| C14 | C6 | 44.927 | 1 |
| C9 | C7 | 32.654 | 1 |
| C6 | C8 | 22.159 | 1 |
| C8 | C9 | 26.773 | 1 |
| C4 | C10 | 27.373 | 1 |
| C17 | C11 | 219.517 | 1 |
| C7 | C12 | 36.090 | 1 |
| C1 | C13 | 14.152 | 1 |
| C13 | C14 | 131.599 | 1 |
| C2 | C15 | 30.223 | 1 |
| C11 | C16 | 138.405 | 1 |
| C5 | C17 | 127.102 | 1 |
| C10 | C18 | 116.021 | 1 |
| C3 | C19 | 113.703 | 1 |
| C12 | C20 | 156.093 | 1 |
| H41 | H21 | 1.507 | 4 |
| H40 | H22 | 1.507 | 4 |
| H39 | H23 | 2.211 | 1 |
| H36 | H24 | 1.848 | 4 |
| H37 | H25 | 1.507 | 4 |
| H30 | H26 | 2.013 | 4 |
| H31 | H27 | 1.507 | 4 |
| H34 | H28 | 2.420 | 4 |
| H35 | H29 | 1.507 | 4 |
| H27 | H30 | 2.013 | 4 |
| H28 | H31 | 1.507 | 4 |
| H32 | H32 | 2.420 | 4 |
| H33 | H33 | 2.013 | 4 |
| H23 | H34 | 0.903 | 1 |
| H22 | H35 | 0.903 | 1 |
| H21 | H36 | 0.903 | 1 |
| H24 | H37 | 2.832 | 2 |
| H25 | H38 | 2.832 | 2 |
| H29 | H39 | 7.116 | 1 |
| H38 | H40 | 6.554 | 1 |
| H26 | H41 | 6.614 | 1 |
| H42 | H42 | 7.960 | 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/bmse000549/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/bmse000549/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/bmse000549/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/bmse000549/nmr/set01/spectra/HH_COSY.png)