Spektraris NMR
(17S,20R,22R)-5b,6b:18,20-diepoxy-18-hydroxy-1-oxowitha-2,5,24-trienolide
Common Name: (17S,20R,22R)-5b,6b:18,20-diepoxy-18-hydroxy-1-oxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24-,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=JAQPZFGKYMQWIT-KYBJKPRYSA-N
Formula: C28H36O7
Molecular Weight: 484.582307
Exact Mass: 484.246104
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) | 202.5 |
| 2 (CH) | 131.9 |
| 3 (CH) | 142.1 |
| 4 (CH) | 69.7 |
| 5 (C) | 63.7 |
| 6 (CH) | 62.6 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 30.5 |
| 9 (CH) | 43.9 |
| 10 (C) | 47.8 |
| 11 (CH2) | 24.6 |
| 12 (CH2) | 34.6 |
| 13 (C) | 58 |
| 14 (CH) | 56.4 |
| 15 (CH2) | 25.4 |
| 16 (CH2) | 26.2 |
| 17 (CH) | 57 |
| 18 (CH) | 101 |
| 19 (CH3) | 17.6 |
| 20 (C) | 85.1 |
| 21 (CH3) | 21.8 |
| 22 (CH) | 80.5 |
| 23 (CH2) | 31.5 |
| 24 (C) | 147.7 |
| 25 (C) | 122.3 |
| 26 (C) | 165.7 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.5 |
