Spektraris NMR
20-O-(2'E,4'Z-Decadienoyl)ingenol
Common Name: 20-O-(2'E,4'Z-Decadienoyl)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1
InChIKey: InChIKey=PDJLXCBLDTYKBP-URYFMOAVSA-N
Formula: C30H42O6
Molecular Weight: 498.652018
Exact Mass: 498.298139
NMR Solvent: C+C
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) | 130 |
| 2 (C) | 138.8 |
| 3 (CH) | 80.7 |
| 4 (C) | 84.4 |
| 5 (CH) | 73.8 |
| 6 (C) | 136.8 |
| 7 (CH) | 128.5 |
| 8 (CH) | 44.1 |
| 9 (C) | 206.6 |
| 10 (C) | 72.6 |
| 11 (CH) | 39.7 |
| 12 (CH2) | 31 |
| 13 (CH) | 23.1 |
| 14 (CH) | 23 |
| 15 (C) | 23.9 |
| 16 (CH3) | 28.5 |
| 17 (CH3) | 15.4 |
| 18 (CH3) | 17.4 |
| 19 (CH3) | 15.3 |
| 20 (CH2) | 66.4 |
| 20a (C) | 167.4 |
| 20b (CH) | 120.7 |
| 20c (CH) | 140.2 |
| 20d (CH) | 126.3 |
| 20e (CH) | 142.1 |
| 20f (CH2) | 28.3 |
| 20g (CH2) | 29 |
| 20h (CH2) | 31.4 |
| 20i (CH2) | 22.5 |
| 20j (CH3) | 14 |
