Spektraris NMR
Thorectandrol E
Common Name: Thorectandrol E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H38O4/c1-16(9-10-20(26)19-13-23(28)29-15-19)11-12-24(4)18(3)21(27)14-25(5)17(2)7-6-8-22(24)25/h9,13,18,20-22,26-27H,2,6-8,10-12,14-15H2,1,3-5H3/b16-9+/t18-,20+,21+,22-,24+,25+/m0/s1
InChIKey: InChIKey=YPTKOYKREVMBEA-ORHSZZIRSA-N
Formula: C25H38O4
Molecular Weight: 402.567766
Exact Mass: 402.27701
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Charan, R.D., McKee, T.C., Boyd, M.R. J Nat Prod (2002) 65, 492-5
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) | 23 |
| 2 (CH2) | 29.7 |
| 3 (CH2) | 33.7 |
| 4 (C) | 160.9 |
| 5 (C) | 41.8 |
| 6 (CH2) | 47.9 |
| 7 (CH) | 70.8 |
| 8 (CH) | 45.5 |
| 9 (C) | 41.4 |
| 10 (CH) | 49.7 |
| 11 (CH2) | 38.5 |
| 12 (CH2) | 34.2 |
| 13 (C) | 140.5 |
| 14 (CH) | 119.7 |
| 15 (CH2) | 36 |
| 16 (CH) | 69.4 |
| 17 (C) | 176.1 |
| 18 (CH) | 115.1 |
| 19 (C) | 176.3 |
| 20 (CH2) | 103.4 |
| 21 (CH3) | 22.3 |
| 22 (CH3) | 11.2 |
| 23 (CH3) | 19.8 |
| 24 (CH3) | 16.6 |
| 25 (CH2) | 72.6 |
