Spektraris NMR
Thorectandrol A
Common Name: Thorectandrol A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1
InChIKey: InChIKey=QQKDQHJTKIBERS-OGXBFCNVSA-N
Formula: C25H38O3
Molecular Weight: 386.568361
Exact Mass: 386.282095
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Charan, R.D., McKee, T.C., Boyd, M.R. J Nat Prod (2001) 64, 661-3
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Bicarbocyclics; 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) | 22.8 |
| 2 (CH2) | 29.8 |
| 3 (CH2) | 34.1 |
| 4 (C) | 161.7 |
| 5 (C) | 41.2 |
| 6 (CH2) | 38.6 |
| 7 (CH2) | 28.6 |
| 8 (CH) | 37.9 |
| 9 (C) | 40.3 |
| 10 (CH) | 50 |
| 11 (CH2) | 38.2 |
| 12 (CH2) | 34.2 |
| 13 (C) | 142.4 |
| 14 (CH) | 116.8 |
| 15 (CH2) | 31.6 |
| 16 (CH) | 83.1 |
| 17 (C) | 175.9 |
| 18 (CH) | 115.7 |
| 19 (C) | 175.4 |
| 20 (CH2) | 103.2 |
| 21 (CH3) | 21.4 |
| 22 (CH3) | 16.4 |
| 23 (CH3) | 18.6 |
| 24 (CH3) | 16.6 |
| 25 (CH2) | 59.1 |
