Spektraris NMR
(17R,20S,22R)-5b,6b-Epoxy-4b,18-dihydroxy-1-oxowitha-2,24-dienolide
Common Name: (17R,20S,22R)-5b,6b-Epoxy-4b,18-dihydroxy-1-oxowitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-20-17-12-24-28(34-24)23(31)8-7-22(30)26(28,4)19(17)9-10-27(18,20)13-29/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,20-,21+,23-,24+,26-,27-,28+/m0/s1
InChIKey: InChIKey=MNTRVOFVGDCIAU-BRMITGIMSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Silva, G.L., Burton, G., Oberti, J.C. J Nat Prod (1999) 62, 949-53
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) | 202.2 |
| 2 (CH) | 132.2 |
| 3 (CH) | 141.9 |
| 4 (CH) | 69.8 |
| 5 (C) | 63.9 |
| 6 (CH) | 62.6 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 29.9 |
| 9 (CH) | 44.4 |
| 10 (C) | 47.7 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 34.3 |
| 13 (C) | 46.8 |
| 14 (CH) | 55.5 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 52.7 |
| 18 (CH2) | 60.1 |
| 19 (CH3) | 17.5 |
| 20 (CH) | 39.1 |
| 21 (CH3) | 14.1 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 29.6 |
| 24 (C) | 148.8 |
| 25 (C) | 122.2 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.5 |
