Spektraris NMR
(21RS)-21-Hydroxynigrum-22(29)-en-3-one (º(4b,5b,9b,10a,17b)-17-[(4RS)-4-Hydroxy-1,5-dimethylhex-5-en-1-yl)-4,5,9,14-tetramethylestran-3-one
Common Name: (21RS)-21-Hydroxynigrum-22(29)-en-3-one (º(4b,5b,9b,10a,17b)-17-[(4RS)-4-Hydroxy-1,5-dimethylhex-5-en-1-yl)-4,5,9,14-tetramethylestran-3-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H50O2/c1-19(2)23(31)10-9-20(3)22-13-16-30(8)26-14-15-27(5)21(4)24(32)11-12-25(27)28(26,6)17-18-29(22,30)7/h20-23,25-26,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=MXYLDIMUQWJSEO-FTFQLWFVSA-N
Formula: C30H50O2
Molecular Weight: 442.717924
Exact Mass: 442.381081
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Feng, C., Li, X.M., Ji, N.Y., Wang, B.G. Helv Chim Acta (2008) 91, 850-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Miscellanea; 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 (CH2) | 24 |
| 2 (CH2) | 42.2 |
| 3 (C) | 212.9 |
| 4 (CH) | 58.5 |
| 5 (C) | 40.5 |
| 6 (CH2) | 35.2 |
| 7 (CH2) | 20.2 |
| 8 (CH) | 45.3 |
| 9 (C) | 35.9 |
| 10 (CH) | 49.4 |
| 11 (CH2) | 34.7 |
| 12 (CH2) | 31.2 |
| 13 (C) | 45.8 |
| 14 (C) | 50.5 |
| 15 (CH2) | 36.1 |
| 16 (CH2) | 27.7 |
| 17 (CH) | 50.6 |
| 18 (CH) | 36.1 |
| 19 (CH2) | 32 |
| 20 (CH2) | 31.8 |
| 21 (CH) | 76.7 |
| 22 (C) | 147.5 |
| 23 (CH3) | 6.8 |
| 24 (CH3) | 15.7 |
| 25 (CH3) | 28.8 |
| 26 (CH3) | 22.6 |
| 27 (CH3) | 15.6 |
| 28 (CH3) | 18.7 |
| 29 (CH2) | 110.9 |
| 30 (CH3) | 17.2 |
