Spektraris NMR
(17R,20S,22R)-5b,6b-Epoxy-4b,16x-dihydroxy-1,18-didioxowitha-2,24-dienolide
Common Name: (17R,20S,22R)-5b,6b-Epoxy-4b,16x-dihydroxy-1,18-didioxowitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O7/c1-13-9-20(34-25(33)14(13)2)15(3)24-19(30)11-18-16-10-23-28(35-23)22(32)6-5-21(31)26(28,4)17(16)7-8-27(18,24)12-29/h5-6,12,15-20,22-24,30,32H,7-11H2,1-4H3/t15-,16-,17+,18+,19-,20-,22+,23-,24+,26+,27-,28-/m1/s1
InChIKey: InChIKey=OABPKWQYMBTGLP-DNPMDDLHSA-N
Formula: C28H36O7
Molecular Weight: 484.582307
Exact Mass: 484.246104
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) | 202.4 |
| 2 (CH) | 131.8 |
| 3 (CH) | 142.4 |
| 4 (CH) | 69.6 |
| 5 (C) | 63.6 |
| 6 (CH) | 62.5 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 31.1 |
| 9 (CH) | 43.7 |
| 10 (C) | 47.5 |
| 11 (CH2) | 23.8 |
| 12 (CH2) | 34.1 |
| 13 (C) | 60.1 |
| 14 (CH) | 53.2 |
| 15 (CH2) | 37.1 |
| 16 (CH) | 76.1 |
| 17 (CH) | 60.8 |
| 18 (CH) | 206.2 |
| 19 (CH3) | 17.6 |
| 20 (CH) | 38.1 |
| 21 (CH3) | 14 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 30.8 |
| 24 (C) | 149.8 |
| 25 (C) | 121.6 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.5 |
