Spektraris NMR
3-O-(2'E,4'E-Decadienoyl)ingenol
Common Name: 3-O-(2'E,4'E-Decadienoyl)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey: InChIKey=XMXZQPNIMGCMHC-RIEFUZAHSA-N
Formula: C30H42O6
Molecular Weight: 498.652018
Exact Mass: 498.298139
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, L.Y., Wang, N.L., Yao, X.S., Miyata, S., Kitanaka, S. J Nat Prod (2002) 65, 1246-51
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Ingenanes; 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 (CH) | 132.1 |
| 2 (C) | 135.8 |
| 3 (CH) | 82.7 |
| 4 (C) | 84.8 |
| 5 (CH) | 76.7 |
| 6 (C) | 139.3 |
| 7 (CH) | 128.4 |
| 8 (CH) | 43.5 |
| 9 (C) | 206.7 |
| 10 (C) | 72 |
| 11 (CH) | 38.4 |
| 12 (CH2) | 31.2 |
| 13 (CH) | 23.1 |
| 14 (CH) | 23.3 |
| 15 (C) | 24 |
| 16 (CH3) | 28.5 |
| 17 (CH3) | 15.6 |
| 18 (CH3) | 17.3 |
| 19 (CH3) | 15.5 |
| 20 (CH2) | 67.3 |
| 3a (C) | 168.1 |
| 3b (CH) | 118.2 |
| 3c (CH) | 146.2 |
| 3d (CH) | 128.2 |
| 3e (CH) | 146.8 |
| 3f (CH2) | 33 |
| 3g (CH2) | 28.3 |
| 3h (CH2) | 31.4 |
| 3i (CH2) | 22.5 |
| 3j (CH3) | 14 |
