Cortisone (C21H28O5)
BMRB entry bmse000663
Entry DOI: doi:10.13018/BMSE000663
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000663.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000663.molAll files for
bmse000663Time Domain Data:
bmse000663.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 |
|---|---|---|---|
| C15 | C6 | 50.629 | 1 |
| C20 | C7 | 51.881 | 1 |
| C14 | C8 | 37.339 | 1 |
| C18 | C9 | 62.897 | 1 |
| C21 | C10 | 89.133 | 1 |
| C19 | C11 | 39.033 | 1 |
| C6 | C12 | 23.897 | 1 |
| C10 | C13 | 51.027 | 1 |
| C8 | C14 | 35.422 | 4 |
| C4 | C15 | 35.422 | 4 |
| C16 | C16 | 210.272 | 1 |
| C2 | C17 | 16.102 | 1 |
| C12 | C18 | 169.317 | 1 |
| C3 | C19 | 35.255 | 4 |
| C7 | C20 | 34.293 | 4 |
| C1 | C21 | 17.555 | 1 |
| C17 | C22 | 212.496 | 1 |
| C5 | C23 | 33.308 | 4 |
| C9 | C24 | 124.849 | 1 |
| C13 | C25 | 198.674 | 1 |
| C11 | C26 | 67.829 | 1 |
| H51 | H27 | 2.463 | 4 |
| H50 | H28 | 2.311 | 4 |
| H52 | H29 | 2.148 | 4 |
| H39 | H30 | 2.042 | 4 |
| H40 | H31 | 1.921 | 4 |
| H46 | H32 | 2.463 | 4 |
| H47 | H33 | 2.311 | 4 |
| H43 | H34 | 2.463 | 4 |
| H44 | H35 | 2.311 | 4 |
| H35 | H36 | 2.463 | 4 |
| H36 | H37 | 2.311 | 4 |
| H30 | H38 | 0.601 | 1 |
| H32 | H39 | 0.601 | 1 |
| H31 | H40 | 0.601 | 1 |
| H33 | H41 | 2.148 | 4 |
| H34 | H42 | 2.042 | 4 |
| H41 | H43 | 1.921 | 4 |
| H42 | H44 | 1.735 | 4 |
| H27 | H45 | 1.426 | 1 |
| H29 | H46 | 1.426 | 1 |
| H28 | H47 | 1.426 | 1 |
| H54 | H48 | 1.735 | 4 |
| H37 | H49 | 1.489 | 4 |
| H38 | H50 | 1.322 | 4 |
| H45 | H51 | 5.636 | 1 |
| H48 | H52 | 4.609 | 2 |
| H49 | H53 | 4.225 | 2 |
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
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
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
