Spektraris NMR
13,17-Dibenzoyloxy-3-O-(2,3-dimethylbutanoyl)ingenol
Common Name: 13,17-Dibenzoyloxy-3-O-(2,3-dimethylbutanoyl)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H46O9/c1-22(2)25(5)35(45)48-34-23(3)18-38-24(4)19-39(49-36(46)27-15-11-8-12-16-27)31(37(39,6)20-30(42)26-13-9-7-10-14-26)29(33(38)44)17-28(21-41)32(43)40(34,38)47/h7-18,22,24-25,29,31-32,34,41,43,47H,19-21H2,1-6H3/t24-,25?,29+,31-,32-,34+,37+,38+,39+,40+/m1/s1
InChIKey: InChIKey=NHOPQEKQVCQGTL-KSSWGYMZSA-N
Formula: C40H46O9
Molecular Weight: 670.789355
Exact Mass: 670.314183
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lu, Z.Q., Yang, M., Zhang, J.Q., Chen, G.T., Huang, H.L., Guan, S.H., Ma, C., Liu, X., Guo, D.A. Phytochemistry (2008) 69, 812-9
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) | 131.2 |
| 2 (C) | 136.8 |
| 3 (CH) | 82.2 |
| 4 (C) | 84.9 |
| 5 (CH) | 76.5 |
| 6 (C) | 140.1 |
| 7 (CH) | 126.1 |
| 8 (CH) | 43 |
| 9 (C) | 204.9 |
| 10 (C) | 71.9 |
| 11 (CH) | 38 |
| 12 (CH2) | 35.3 |
| 13 (C) | 69.3 |
| 14 (CH) | 28.6 |
| 15 (C) | 34.5 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 65.6 |
| 18 (CH3) | 18 |
| 19 (CH3) | 15.6 |
| 20 (CH2) | 67 |
| 3a (C) | 177.3 |
| 3b (CH) | 46.4 |
| 3c (CH) | 31 |
| 3d (CH3) | 20.7 |
| 3e (CH3) | 14 |
| 3f (CH3) | 19.1 |
| 13a (C) | 166.2 |
| 13b (C) | 129.9 |
| 13c (CH) | 129.7 |
| 13d (CH) | 128.4 |
| 13e (CH) | 133.2 |
| 13f (CH) | 128.4 |
| 13g (CH) | 129.7 |
| 17a (C) | 166.6 |
| 17b (C) | 130.2 |
| 17c (CH) | 129.8 |
| 17d (CH) | 128.5 |
| 17e (CH) | 133.1 |
| 17f (CH) | 128.5 |
| 17g (CH) | 129.8 |
