Spektraris NMR
3-O-(2'E,4'Z-decadienoyl)-5-O-acetylingenol
Common Name: 3-O-(2'E,4'Z-decadienoyl)-5-O-acetylingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(35)39-28-19(2)17-31-20(3)15-24-26(30(24,5)6)23(27(31)36)16-22(18-33)29(32(28,31)37)38-21(4)34/h11-14,16-17,20,23-24,26,28-29,33,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,28+,29-,31+,32-/m1/s1
InChIKey: InChIKey=GKQDCRVVJYVECB-LKUYUNCQSA-N
Formula: C32H44O7
Molecular Weight: 540.688776
Exact Mass: 540.308704
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) | 132.2 |
| 2 (C) | 135.6 |
| 3 (CH) | 82.2 |
| 4 (C) | 85.9 |
| 5 (CH) | 74.7 |
| 6 (C) | 137.9 |
| 7 (CH) | 128.7 |
| 8 (CH) | 43.4 |
| 9 (C) | 205.7 |
| 10 (C) | 72 |
| 11 (CH) | 38.7 |
| 12 (CH2) | 31.2 |
| 13 (CH) | 23.2 |
| 14 (CH) | 23 |
| 15 (C) | 24.3 |
| 16 (CH3) | 28.5 |
| 17 (CH3) | 15.6 |
| 18 (CH3) | 17.3 |
| 19 (CH3) | 15.5 |
| 20 (CH2) | 66.8 |
| 3a (C) | 168.4 |
| 3b (CH) | 120.3 |
| 3c (CH) | 142.8 |
| 3d (CH) | 126.3 |
| 3e (CH) | 143.1 |
| 3f (CH2) | 28.3 |
| 3g (CH2) | 29 |
| 3h (CH2) | 31.4 |
| 3i (CH2) | 22.5 |
| 3j (CH3) | 14 |
| 5a (C) | 171.5 |
| 5b (CH3) | 20.9 |
