Spektraris NMR
22R,24S,25R,26R-1-oxo-22,26;24,25-diepoxy-5α,6β,17α,26-tetrahydroxyergosten-2-ene
Common Name: 22R,24S,25R,26R-1-oxo-22,26;24,25-diepoxy-5α,6β,17α,26-tetrahydroxyergosten-2-ene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O7/c1-15(19-14-24(3)26(5,35-24)22(31)34-19)27(32)12-9-17-16-13-21(30)28(33)10-6-7-20(29)25(28,4)18(16)8-11-23(17,27)2/h6-7,15-19,21-22,30-33H,8-14H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+,24+,25+,26-,27+,28+/m1/s1
InChIKey: InChIKey=MJPRGJYDDWUFNZ-HUPHSRFFSA-N
Formula: C28H42O7
Molecular Weight: 490.629951
Exact Mass: 490.293054
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Niero, R., Da Silva, I.T., Tonial, G.C., Santos Camacho, B.D., Gacs-Baitz, E., Monache, G.D., Monache, F.D. Nat Prod Res (2006) 20, 1164-8
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) | 204.9 |
| 2 (CH) | 128.9 |
| 3 (CH) | 142 |
| 4 (CH2) | 36.5 |
| 5 (C) | 77.5 |
| 6 (CH) | 74.7 |
| 7 (CH2) | 34.4 |
| 8 (CH) | 31 |
| 9 (CH) | 41.9 |
| 10 (C) | 52.5 |
| 11 (CH2) | 37.3 |
| 12 (CH2) | 33.3 |
| 13 (C) | 48.6 |
| 14 (CH) | 50.1 |
| 15 (CH2) | 24 |
| 16 (CH2) | 23.7 |
| 17 (C) | 84.9 |
| 18 (CH3) | 15.4 |
| 19 (CH3) | 18.8 |
| 20 (CH) | 43.9 |
| 21 (CH3) | 9.9 |
| 22 (CH) | 66.9 |
| 23 (CH2) | 33.7 |
| 24 (C) | 63.2 |
| 25 (C) | 62.9 |
| 26 (CH) | 92.6 |
| 27 (CH3) | 16 |
| 28 (CH3) | 17.2 |
