Spektraris NMR
17-Benzoyloxy-20-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)ingenol
Common Name: 17-Benzoyloxy-20-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H52O9/c1-20(2)24(7)34(44)47-19-27-15-28-30-36(9,18-29(40)26-13-11-10-12-14-26)38(30,48-35(45)25(8)21(3)4)17-23(6)37(33(28)43)16-22(5)31(41)39(37,46)32(27)42/h10-16,20-21,23-25,28,30-32,41-42,46H,17-19H2,1-9H3/t23-,24?,25?,28+,30-,31+,32-,36+,37+,38+,39-/m1/s1
InChIKey: InChIKey=GQCHSBXTSLXNLI-TXZIECKOSA-N
Formula: C39H52O9
Molecular Weight: 664.826264
Exact Mass: 664.361133
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) | 128.6 |
| 2 (C) | 139.7 |
| 3 (CH) | 80.4 |
| 4 (C) | 84.3 |
| 5 (CH) | 73.8 |
| 6 (C) | 137.7 |
| 7 (CH) | 126.8 |
| 8 (CH) | 43.2 |
| 9 (C) | 204.9 |
| 10 (C) | 72.9 |
| 11 (CH) | 38.8 |
| 12 (CH2) | 35.9 |
| 13 (C) | 68.1 |
| 14 (CH) | 28.7 |
| 15 (C) | 33.8 |
| 16 (CH3) | 18.8 |
| 17 (CH2) | 65.4 |
| 18 (CH3) | 18.5 |
| 19 (CH3) | 15.2 |
| 20 (CH2) | 65.7 |
| 13a (C) | 176.3 |
| 13b (CH) | 45.8 |
| 13c (CH) | 30.1 |
| 13d (CH3) | 21.2 |
| 13e (CH3) | 13.3 |
| 13f (CH3) | 18.6 |
| 17a (C) | 166.8 |
| 17b (C) | 133.2 |
| 17c (CH) | 129.8 |
| 17d (CH) | 128.4 |
| 17e (CH) | 133 |
| 17f (CH) | 128.4 |
| 17g (CH) | 129.8 |
| 20a (C) | 176.2 |
| 20b (CH) | 46.1 |
| 20c (CH) | 30.9 |
| 20d (CH3) | 20.6 |
| 20e (CH3) | 13.6 |
| 20f (CH3) | 19.1 |
