Spektraris NMR
(17S,20R,22R)-4b-Acetyloxy-5b,6b-18,20-diepoxy-18-hydroxy-1-oxowitha-2,24-dienolide
Common Name: (17S,20R,22R)-4b-Acetyloxy-5b,6b-18,20-diepoxy-18-hydroxy-1-oxowitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H38O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,17-20,22-24,26,34H,6-7,10-13H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,26+,27+,28-,29-,30-/m1/s1
InChIKey: InChIKey=UCLKYVACLANLCC-ZZONCJOWSA-N
Formula: C30H38O8
Molecular Weight: 526.619065
Exact Mass: 526.256668
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) | 201.4 |
| 2 (CH) | 133.8 |
| 3 (CH) | 139.9 |
| 4 (CH) | 72.2 |
| 5 (C) | 60.5 |
| 6 (CH) | 60.4 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 30 |
| 9 (CH) | 44.5 |
| 10 (C) | 48.2 |
| 11 (CH2) | 23.7 |
| 12 (CH2) | 36.9 |
| 13 (C) | 58.8 |
| 14 (CH) | 54.9 |
| 15 (CH2) | 25.5 |
| 16 (CH2) | 27.5 |
| 17 (CH) | 57 |
| 18 (CH) | 103.5 |
| 19 (CH3) | 15.8 |
| 20 (C) | 84.8 |
| 21 (CH3) | 24.7 |
| 22 (CH) | 80.4 |
| 23 (CH2) | 32.1 |
| 24 (C) | 148.5 |
| 25 (C) | 122 |
| 26 (C) | 165 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.4 |
| 4a (C) | 170.1 |
| 4b (CH3) | 20.7 |
