Spektraris NMR
(17S,20R,22R)-5b,6b-Epoxy-4b,18,20-trihydroxy-1-oxowitha-2,24-dienolide
Common Name: (17S,20R,22R)-5b,6b-Epoxy-4b,18,20-trihydroxy-1-oxowitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,21+,22-,23-,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=RWEADYYIUOTOIX-SCDNSAQNSA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Misico, R.I., Gil, R.R., Oberti, J.C., Veleiro, A.S., Burton, G. J Nat Prod (2000) 63, 1329-32
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) | 202.3 |
| 2 (CH) | 132 |
| 3 (CH) | 141.9 |
| 4 (CH) | 69.7 |
| 5 (C) | 63.8 |
| 6 (CH) | 62.8 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 29.6 |
| 9 (CH) | 44.5 |
| 10 (C) | 47.9 |
| 11 (CH2) | 22.1 |
| 12 (CH2) | 34.8 |
| 13 (C) | 47.7 |
| 14 (CH) | 55.1 |
| 15 (CH2) | 23.7 |
| 16 (CH2) | 31.4 |
| 17 (CH) | 55.9 |
| 18 (CH2) | 58.9 |
| 19 (CH3) | 17.8 |
| 20 (C) | 75.5 |
| 21 (CH3) | 21.6 |
| 22 (CH) | 80.6 |
| 23 (CH2) | 31.6 |
| 24 (C) | 148.4 |
| 25 (C) | 122.3 |
| 26 (C) | 165.5 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.6 |
