Spektraris NMR
Thorectandrol B
Common Name: Thorectandrol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H40O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,15,20,23-24,28H,2,6-8,10-14,16-17H2,1,3-5H3/b18-9+/t20-,23+,24+,26+,27-/m0/s1
InChIKey: InChIKey=QNRWFUMAJPIGRH-ZJKFFTLDSA-N
Formula: C27H40O5
Molecular Weight: 444.604524
Exact Mass: 444.287574
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) | 23.9 |
| 2 (CH2) | 30.2 |
| 3 (CH2) | 34.3 |
| 4 (C) | 161.7 |
| 5 (C) | 40.9 |
| 6 (CH2) | 31.6 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 37.9 |
| 9 (C) | 43.8 |
| 10 (CH) | 50.3 |
| 11 (CH2) | 38.7 |
| 12 (CH2) | 33.7 |
| 13 (C) | 142.2 |
| 14 (CH) | 117.1 |
| 15 (CH2) | 31.5 |
| 16 (CH) | 83.8 |
| 17 (C) | 175.8 |
| 18 (CH) | 115.7 |
| 19 (C) | 175.3 |
| 20 (CH2) | 103.8 |
| 21 (CH3) | 21.4 |
| 22 (CH3) | 17.4 |
| 23 (CH2) | 67.7 |
| 24 (CH3) | 16.7 |
| 25 (CH2) | 59.1 |
| 23a (C) | 173.2 |
| 23b (CH3) | 21 |
