Spektraris NMR
(17S,20R,22R)-18,20-Epoxy-4b,18-dihydroxy-1-oxowitha-2,5,24-trienolide
Common Name: (17S,20R,22R)-18,20-Epoxy-4b,18-dihydroxy-1-oxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-14-13-23(33-24(31)15(14)2)27(4)21-9-7-18-16-5-6-19-20(29)8-10-22(30)26(19,3)17(16)11-12-28(18,21)25(32)34-27/h6,8,10,16-18,20-21,23,25,29,32H,5,7,9,11-13H2,1-4H3/t16-,17+,18+,20+,21-,23-,25+,26-,27-,28-/m1/s1
InChIKey: InChIKey=NPWKXUHEDUPUNP-GCGWANRSSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
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) | 203.9 |
| 2 (CH) | 131.1 |
| 3 (CH) | 143 |
| 4 (CH) | 69.2 |
| 5 (C) | 138.6 |
| 6 (CH) | 128.8 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 32.9 |
| 9 (CH) | 42.9 |
| 10 (C) | 49.4 |
| 11 (CH2) | 25.3 |
| 12 (CH2) | 37.2 |
| 13 (C) | 58.8 |
| 14 (CH) | 54.7 |
| 15 (CH2) | 25.2 |
| 16 (CH2) | 27.5 |
| 17 (CH) | 56.9 |
| 18 (CH) | 103.8 |
| 19 (CH3) | 22.9 |
| 20 (C) | 84.8 |
| 21 (CH3) | 24.5 |
| 22 (CH) | 80.5 |
| 23 (CH2) | 32 |
| 24 (C) | 148.9 |
| 25 (C) | 122 |
| 26 (C) | 165.9 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.5 |
