Beta-Estradiol (C18H24O2)
BMRB entry bmse000642
Entry DOI: doi:10.13018/BMSE000642
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000642.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000642.molAll files for
bmse000642Time Domain Data:
bmse000642.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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C18 | C3 | 44.374 | 1 |
| C16 | C4 | 51.253 | 1 |
| C15 | C5 | 40.363 | 1 |
| C14 | C6 | 45.255 | 1 |
| C17 | C7 | 82.158 | 1 |
| C9 | C8 | 38.078 | 1 |
| C6 | C9 | 24.123 | 1 |
| C8 | C10 | 27.587 | 1 |
| C7 | C11 | 31.353 | 1 |
| C4 | C12 | 28.472 | 1 |
| C1 | C13 | 11.962 | 1 |
| C13 | C14 | 132.402 | 1 |
| C2 | C15 | 30.658 | 1 |
| C11 | C16 | 138.751 | 1 |
| C5 | C17 | 127.364 | 1 |
| C10 | C18 | 116.274 | 1 |
| C3 | C19 | 113.904 | 1 |
| C12 | C20 | 156.250 | 1 |
| H41 | H21 | 1.347 | 4 |
| H40 | H22 | 1.347 | 4 |
| H39 | H23 | 2.135 | 1 |
| H42 | H24 | 3.662 | 1 |
| H36 | H25 | 1.347 | 4 |
| H37 | H26 | 1.926 | 4 |
| H30 | H27 | 1.347 | 4 |
| H31 | H28 | 1.674 | 4 |
| H34 | H29 | 1.348 | 4 |
| H35 | H30 | 2.287 | 4 |
| H32 | H31 | 1.348 | 4 |
| H33 | H32 | 1.981 | 4 |
| H27 | H33 | 1.348 | 4 |
| H28 | H34 | 1.855 | 4 |
| H23 | H35 | 0.785 | 1 |
| H21 | H36 | 0.785 | 1 |
| H22 | H37 | 0.785 | 1 |
| H24 | H38 | 2.762 | 1 |
| H25 | H39 | 2.762 | 1 |
| H29 | H41 | 7.100 | 1 |
| H38 | H42 | 6.532 | 1 |
| H26 | H43 | 6.598 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
