Spektraris NMR
4,4,8-Trimethyl-12alpha,16beta-diacetoxy-17abeta-hydroxy-D(17a)-homo-5alpha-pregn-17(20)-en-21-oic acid lactone
Common Name: 4,4,8-Trimethyl-12alpha,16beta-diacetoxy-17abeta-hydroxy-D(17a)-homo-5alpha-pregn-17(20)-en-21-oic acid lactone
Synonyms: 4,4,8-Trimethyl-12alpha,16beta-diacetoxy-17abeta-hydroxy-D(17a)-homo-5alpha-pregn-17(20)-en-21-oic acid lactone
CAS Registry Number:
InChI: InChI=1S/C29H42O6/c1-16(30)33-19-14-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)15-23(34-17(2)31)29(22,7)25-18(19)13-24(32)35-25/h13,19-23,25H,8-12,14-15H2,1-7H3/t19-,20-,21+,22-,23-,25-,27-,28+,29+/m0/s1
InChIKey: InChIKey=BLJGSVDJEZNZJS-MGAFUVBDSA-N
Formula: C29H42O6
Molecular Weight: 486.641282
Exact Mass: 486.298139
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lu, Q., Faulkner, D.J. J Nat Prod (1997) 60, 195-8
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) | 39.8 |
| 2 (CH2) | 18.4 |
| 3 (CH2) | 41.9 |
| 4 (C) | 33.3 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 42 |
| 8 (C) | 38.1 |
| 9 (CH) | 52.1 |
| 10 (C) | 36.9 |
| 11 (CH2) | 21.6 |
| 12 (CH) | 74.4 |
| 13 (C) | 43.9 |
| 14 (CH) | 46.9 |
| 15 (CH2) | 27.6 |
| 16 (CH) | 69.1 |
| 17 (C) | 169.7 |
| 18 (CH) | 82 |
| 19 (C) | 172.4 |
| 20 (CH) | 112.7 |
| 21 (CH3) | 33.2 |
| 22 (CH3) | 21.3 |
| 23 (CH3) | 16.1 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 11.9 |
| 12a (C) | 169.2 |
| 12b (CH3) | 21.3 |
| 16a (C) | 167.2 |
| 16b (CH3) | 20.8 |
