Spektraris NMR
3-O-(2,3-Dimethylbutanoyl)-13-O-dodecanoyl-20-deoxyingenol
Common Name: 3-O-(2,3-Dimethylbutanoyl)-13-O-dodecanoyl-20-deoxyingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H60O7/c1-10-11-12-13-14-15-16-17-18-19-29(39)45-37-22-26(6)36-21-25(5)33(44-34(42)27(7)23(2)3)38(36,43)31(40)24(4)20-28(32(36)41)30(37)35(37,8)9/h20-21,23,26-28,30-31,33,40,43H,10-19,22H2,1-9H3/t26-,27?,28+,30-,31-,33+,36+,37+,38+/m1/s1
InChIKey: InChIKey=XHENUTXDWKKUMT-CDSDEGDJSA-N
Formula: C38H60O7
Molecular Weight: 628.880244
Exact Mass: 628.433904
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wang, L.Y., Wang, N.L., Yao, X.S., Miyata, S., Kitanaka, S. Chem Pharm Bull (2003) 51, 935-41
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) | 131.6 |
| 2 (C) | 135.3 |
| 3 (CH) | 82.8 |
| 4 (C) | 84.4 |
| 5 (CH) | 76.2 |
| 6 (C) | 137.2 |
| 7 (CH) | 122.7 |
| 8 (CH) | 42.5 |
| 9 (C) | 205.1 |
| 10 (C) | 71.6 |
| 11 (CH) | 37.8 |
| 12 (CH2) | 34.9 |
| 13 (C) | 68.8 |
| 14 (CH) | 28.4 |
| 15 (C) | 30.3 |
| 16 (CH3) | 22.4 |
| 17 (CH3) | 16.7 |
| 18 (CH3) | 18 |
| 19 (CH3) | 15.5 |
| 20 (CH3) | 21.9 |
| 3a (C) | 176.9 |
| 3b (CH) | 46.3 |
| 3c (CH) | 31 |
| 3d (CH3) | 20.6 |
| 3ba (CH3) | 14.06 |
| 3ca (CH3) | 19.1 |
| 13a (C) | 173.5 |
| 13b (CH2) | 34.3 |
| 13c (CH2) | 24.7 |
| 13d (CH2) | 29.48 |
| 13e (CH2) | 29.48 |
| 13f (CH2) | 29.34 |
| 13g (CH2) | 29.22 |
| 13h (CH2) | 29.15 |
| 13i (CH2) | 29.11 |
| 13j (CH2) | 31.79 |
| 13k (CH2) | 22.6 |
| 13l (CH3) | 13.97 |
