Spektraris NMR
6α,7α-Epoxy-1-oxo-5α,12α,17α-trihydroxywitha-2,24-dienolide
Common Name: 6α,7α-Epoxy-1-oxo-5α,12α,17α-trihydroxywitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19?,21-,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey: InChIKey=DGZBYFRXLDYRMK-YCPJOLIYSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Wube, A.A., Wenzig, E.M., Gibbons, S., Asres, K., Bauer, R., Bucar, F. Phytochemistry (2008) 69, 982-7
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 203.6 |
| 2 (CH) | 129.3 |
| 3 (CH) | 141.3 |
| 4 (CH2) | 37.8 |
| 5 (C) | 74.1 |
| 6 (CH) | 56.9 |
| 7 (CH) | 57.3 |
| 8 (CH) | 37.2 |
| 9 (CH) | 28.3 |
| 10 (C) | 51.6 |
| 11 (CH2) | 31.4 |
| 12 (CH) | 76.3 |
| 13 (C) | 50.2 |
| 14 (CH) | 40.8 |
| 15 (CH2) | 23.1 |
| 16 (CH2) | 37.7 |
| 17 (CH) | 87.1 |
| 18 (CH3) | 16.4 |
| 19 (CH3) | 15.1 |
| 20 (CH) | 43.7 |
| 21 (CH3) | 9.2 |
| 22 (CH) | 79.7 |
| 23 (CH2) | 33.4 |
| 24 (C) | 151.4 |
| 25 (C) | 121.7 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 20.5 |
