Spektraris NMR
Pubescenol
Common Name: Pubescenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O11/c1-18-14-15-31(7,8)27(38)25(41-21(4)34)16-19(2)28(42-22(5)35)33(40)29(43-30(39)24-12-10-9-11-13-24)20(3)17-32(33,26(18)37)44-23(6)36/h9-15,18,20,25,28-29,40H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25+,28+,29+,32+,33-/m1/s1
InChIKey: InChIKey=BRDRQNZVFVARSQ-VBDNCCIJSA-N
Formula: C33H40O11
Molecular Weight: 612.665369
Exact Mass: 612.257062
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Valente, C., Pedro, M., Duarte, A., Nascimento, M.S., Abreu, P.M., Ferreira, M.J. J Nat Prod (2004) 67, 902-4
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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) | 38.7 |
| 2 (CH) | 38.7 |
| 3 (CH) | 86.6 |
| 4 (C) | 88.5 |
| 5 (CH) | 75.9 |
| 6 (C) | 136.1 |
| 7 (CH2) | 30.9 |
| 8 (CH) | 72.4 |
| 9 (C) | 208.8 |
| 10 (C) | 49.9 |
| 11 (CH) | 135.3 |
| 12 (CH) | 132.7 |
| 13 (CH) | 46.7 |
| 14 (C) | 204.8 |
| 15 (C) | 94.6 |
| 16 (CH3) | 20 |
| 17 (CH2) | 119.5 |
| 18 (CH3) | 23.9 |
| 19 (CH3) | 23.9 |
| 20 (CH3) | 18.9 |
| 3a (C) | 165.4 |
| 3b (C) | 129.4 |
| 3c (CH) | 129.6 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.5 |
| 3f (CH) | 128.6 |
| 3g (CH) | 129.6 |
| 5a (C) | 167.9 |
| 5b (CH3) | 20.6 |
| 8a (C) | 170.2 |
| 8b (CH3) | 20.5 |
| 15a (C) | 168.5 |
| 15b (CH3) | 21.8 |
