Spektraris NMR
3-O-(2,3-Dimethylbutanoyl)-13-O-dodecanoyl-20-O-acetylingenol
Common Name: 3-O-(2,3-Dimethylbutanoyl)-13-O-dodecanoyl-20-O-acetylingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O9/c1-10-11-12-13-14-15-16-17-18-19-31(42)49-39-22-26(5)38-21-25(4)35(48-36(45)27(6)24(2)3)40(38,46)33(43)29(23-47-28(7)41)20-30(34(38)44)32(39)37(39,8)9/h20-21,24,26-27,30,32-33,35,43,46H,10-19,22-23H2,1-9H3/t26-,27?,30+,32-,33-,35+,38+,39+,40+/m1/s1
InChIKey: InChIKey=ONQDCHKIYKRYBV-QUUZZCRQSA-N
Formula: C40H62O9
Molecular Weight: 686.916407
Exact Mass: 686.439384
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) | 131.1 |
| 2 (C) | 135.8 |
| 3 (CH) | 82.4 |
| 4 (C) | 84.3 |
| 5 (CH) | 74.6 |
| 6 (C) | 135.9 |
| 7 (CH) | 127.9 |
| 8 (CH) | 42.6 |
| 9 (C) | 204.6 |
| 10 (C) | 71.7 |
| 11 (CH) | 37.5 |
| 12 (CH2) | 35 |
| 13 (C) | 68.8 |
| 14 (CH) | 28.2 |
| 15 (C) | 30.2 |
| 16 (CH3) | 22.4 |
| 17 (CH3) | 16.6 |
| 18 (CH3) | 18.2 |
| 19 (CH3) | 15.5 |
| 20 (CH2) | 66.3 |
| 3a (C) | 176.7 |
| 3b (CH) | 46.3 |
| 3c (CH) | 31 |
| 3d (CH3) | 20.6 |
| 3ba (CH3) | 14.06 |
| 3ca (CH3) | 19.1 |
| 13a (C) | 173.4 |
| 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) | 29.1 |
| 13j (CH2) | 31.79 |
| 13k (CH2) | 22.6 |
| 13l (CH3) | 13.98 |
| 20a (C) | 170.4 |
| 20b (CH3) | 21 |
