Spektraris NMR
(17S,18S,20R,22R)-4b-Hydroxy-18,20-epoxy-18-methoxy-1-oxowitha-2,5,24-trienolide
Common Name: (17S,18S,20R,22R)-4b-Hydroxy-18,20-epoxy-18-methoxy-1-oxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O6/c1-15-14-24(34-25(32)16(15)2)28(4)22-10-8-19-17-6-7-20-21(30)9-11-23(31)27(20,3)18(17)12-13-29(19,22)26(33-5)35-28/h7,9,11,17-19,21-22,24,26,30H,6,8,10,12-14H2,1-5H3/t17-,18+,19+,21+,22-,24-,26+,27-,28-,29-/m1/s1
InChIKey: InChIKey=FKDPGSFHKKGFDE-UYFNPNMNSA-N
Formula: C29H38O6
Molecular Weight: 482.609519
Exact Mass: 482.266839
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) | 203.6 |
| 2 (CH) | 131 |
| 3 (CH) | 143.1 |
| 4 (CH) | 69.3 |
| 5 (C) | 138.7 |
| 6 (CH) | 128.9 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 33.3 |
| 9 (CH) | 42.8 |
| 10 (C) | 49.3 |
| 11 (CH2) | 25.4 |
| 12 (CH2) | 36.9 |
| 13 (C) | 59 |
| 14 (CH) | 54 |
| 15 (CH2) | 24.9 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 56.5 |
| 18 (CH) | 110.4 |
| 19 (CH3) | 22.8 |
| 20 (C) | 84.5 |
| 21 (CH3) | 23.7 |
| 22 (CH) | 81.5 |
| 23 (CH2) | 32.2 |
| 24 (C) | 148.1 |
| 25 (C) | 122.2 |
| 26 (C) | 166 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20 |
| 18a (CH3) | 55.1 |
