Spektraris NMR
(17S,18S,20R,22R)-18,20-Epoxy-18-methoxy-1,4-dioxowitha-2,5,24-trienolide
Common Name: (17S,18S,20R,22R)-18,20-Epoxy-18-methoxy-1,4-dioxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H36O6/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/h7,9,11,17-19,22,24,26H,6,8,10,12-14H2,1-5H3/t17-,18+,19+,22-,24-,26+,27-,28-,29-/m1/s1
InChIKey: InChIKey=WZWRBYHJWREADH-BKLVUUGRSA-N
Formula: C29H36O6
Molecular Weight: 480.593638
Exact Mass: 480.251189
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) | 140.1 |
| 3 (CH) | 139.2 |
| 4 (C) | 187.7 |
| 5 (C) | 139.1 |
| 6 (CH) | 137.7 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 31 |
| 9 (CH) | 42.5 |
| 10 (C) | 51.4 |
| 11 (CH2) | 25 |
| 12 (CH2) | 34.7 |
| 13 (C) | 59.2 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 25.6 |
| 16 (CH2) | 26.2 |
| 17 (CH) | 56.5 |
| 18 (CH) | 110.3 |
| 19 (CH3) | 23.7 |
| 20 (C) | 84.6 |
| 21 (CH3) | 23.8 |
| 22 (CH) | 81.4 |
| 23 (CH2) | 32.3 |
| 24 (C) | 147.9 |
| 25 (C) | 122.4 |
| 26 (C) | 165.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.4 |
| 18a (CH3) | 55.1 |
