Spektraris NMR
3-O-benzoyl-17-benzoyloxy-13-(2,3-dimethylbutanoyloxy)ingenol
Common Name: 3-O-benzoyl-17-benzoyloxy-13-(2,3-dimethylbutanoyloxy)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H46O9/c1-22(2)25(5)35(45)49-39-19-24(4)38-18-23(3)34(48-36(46)27-15-11-8-12-16-27)40(38,47)32(43)28(21-41)17-29(33(38)44)31(39)37(39,6)20-30(42)26-13-9-7-10-14-26/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=FAEJOHXDFJVTHP-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) | 131.4 |
| 2 (C) | 136.8 |
| 3 (CH) | 83 |
| 4 (C) | 84.9 |
| 5 (CH) | 77.3 |
| 6 (C) | 139.8 |
| 7 (CH) | 126.4 |
| 8 (CH) | 42.9 |
| 9 (C) | 205 |
| 10 (C) | 72.2 |
| 11 (CH) | 38 |
| 12 (CH2) | 35.9 |
| 13 (C) | 69.4 |
| 14 (CH) | 28.6 |
| 15 (C) | 34 |
| 16 (CH3) | 18.9 |
| 17 (CH2) | 65.5 |
| 18 (CH3) | 18.4 |
| 19 (CH3) | 15.6 |
| 20 (CH2) | 67.1 |
| 3a (C) | 167.2 |
| 3b (C) | 129.7 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.5 |
| 3e (CH) | 133.4 |
| 3f (CH) | 128.5 |
| 3g (CH) | 129.8 |
| 13a (C) | 176.3 |
| 13b (CH) | 45.9 |
| 13c (CH) | 30.1 |
| 13d (CH3) | 21.3 |
| 13e (CH3) | 13.4 |
| 13f (CH3) | 18.6 |
| 17a (C) | 166.5 |
| 17b (C) | 130.2 |
| 17c (CH) | 129.7 |
| 17d (CH) | 128.6 |
| 17e (CH) | 133.1 |
| 17f (CH) | 128.6 |
| 17g (CH) | 129.7 |
