Spektraris NMR
(4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-3beta,12alpha-diol 12-acetate
Common Name: (4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-3beta,12alpha-diol 12-acetate
Synonyms: (4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-3beta,12alpha-diol 12-acetate
CAS Registry Number:
InChI: InChI=1S/C27H44O4/c1-16(28)18-15-27(7)21(13-19(18)30)26(6)12-9-20-24(3,4)10-8-11-25(20,5)22(26)14-23(27)31-17(2)29/h18-23,30H,8-15H2,1-7H3/t18-,19+,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKey: InChIKey=LFQWXFDEALCMPB-ZYOHVDMJSA-N
Formula: C27H44O4
Molecular Weight: 432.636882
Exact Mass: 432.32396
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Roy, M.C., Tanaka, J., de Voogd, N., Higa, T. J Nat Prod (2002) 65, 1838-42
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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) | 39.7 |
| 2 (CH2) | 18.5 |
| 3 (CH2) | 42 |
| 4 (C) | 33.3 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 41.2 |
| 8 (C) | 37.4 |
| 9 (CH) | 52.7 |
| 10 (C) | 36.9 |
| 11 (CH2) | 22.3 |
| 12 (CH) | 76.7 |
| 13 (C) | 37.7 |
| 14 (CH) | 49.9 |
| 15 (CH2) | 28 |
| 16 (CH) | 71.2 |
| 17 (CH) | 53.9 |
| 18 (CH2) | 38.9 |
| 19 (CH3) | 33.2 |
| 20 (CH3) | 21.3 |
| 21 (CH3) | 16.6 |
| 22 (CH3) | 16 |
| 23 (CH3) | 20.7 |
| 24 (C) | 212.7 |
| 26 (CH3) | 29.1 |
| 12a (C) | 170.5 |
| 12b (CH3) | 21.4 |
