Spektraris NMR
(1S,4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-1beta,3beta,12alpha-triol 12-acetate
Common Name: (1S,4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-1beta,3beta,12alpha-triol 12-acetate
Synonyms: (1S,4aalpha,6aalpha,10balpha)-2alpha-Acetyl-4bbeta,7,7,10abeta,12abeta-pentamethyloctadecahydrochrysene-1beta,3beta,12alpha-triol 12-acetate
CAS Registry Number:
InChI: InChI=1S/C27H44O5/c1-15(28)22-17(30)13-20-26(6)12-9-18-24(3,4)10-8-11-25(18,5)19(26)14-21(32-16(2)29)27(20,7)23(22)31/h17-23,30-31H,8-14H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+,27+/m0/s1
InChIKey: InChIKey=GPMXXOUSSHHPDV-ZCEACPIUSA-N
Formula: C27H44O5
Molecular Weight: 448.636287
Exact Mass: 448.318875
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) | 41.9 |
| 4 (C) | 33.3 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 41.5 |
| 8 (C) | 37.4 |
| 9 (CH) | 52.5 |
| 10 (C) | 36.9 |
| 11 (CH2) | 22.6 |
| 12 (CH) | 74.5 |
| 13 (C) | 42.3 |
| 14 (CH) | 47.1 |
| 15 (CH2) | 29 |
| 16 (CH) | 70.6 |
| 17 (CH) | 59.1 |
| 18 (CH) | 72.9 |
| 19 (CH3) | 33.2 |
| 20 (CH3) | 21.3 |
| 21 (CH3) | 17.2 |
| 22 (CH3) | 16.2 |
| 23 (CH3) | 13.6 |
| 24 (C) | 213.2 |
| 26 (CH3) | 33.9 |
| 12a (C) | 172.6 |
| 12b (CH3) | 21.5 |
