Spektraris NMR
(17S,20R,22R)-4b-Hydroxy-18,20-epoxy-1,18-dioxowitha-2,5,24-trienolide
Common Name: (17S,20R,22R)-4b-Hydroxy-18,20-epoxy-1,18-dioxowitha-2,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H34O6/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/h6,8,10,16-18,20-21,23,29H,5,7,9,11-13H2,1-4H3/t16-,17+,18+,20+,21-,23-,26-,27-,28-/m1/s1
InChIKey: InChIKey=KUMLKGYHDQWUCK-NLKZUSOOSA-N
Formula: C28H34O6
Molecular Weight: 466.56702
Exact Mass: 466.235539
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) | 130.5 |
| 3 (CH) | 143 |
| 4 (CH) | 69.3 |
| 5 (C) | 139.2 |
| 6 (CH) | 128.9 |
| 7 (CH2) | 31.3 |
| 8 (CH) | 30.6 |
| 9 (CH) | 42 |
| 10 (C) | 49.6 |
| 11 (CH2) | 22.8 |
| 12 (CH2) | 35.3 |
| 13 (C) | 55.4 |
| 14 (CH) | 55.9 |
| 15 (CH2) | 25.9 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 52.6 |
| 18 (C) | 177.6 |
| 19 (CH3) | 22.9 |
| 20 (C) | 83.6 |
| 21 (CH3) | 23.4 |
| 22 (CH) | 79 |
| 23 (CH2) | 31.2 |
| 24 (C) | 147.2 |
| 25 (C) | 122.6 |
| 26 (C) | 165.1 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.4 |
