Spektraris NMR
17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)ingenol
Common Name: 17-Benzoyloxy-3-O-(2,3-dimethylbutanoyl)-13-(2,3-dimethylbutanoyloxy)ingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H52O9/c1-20(2)24(7)34(44)47-33-22(5)16-37-23(6)17-38(48-35(45)25(8)21(3)4)30(36(38,9)18-29(41)26-13-11-10-12-14-26)28(32(37)43)15-27(19-40)31(42)39(33,37)46/h10-16,20-21,23-25,28,30-31,33,40,42,46H,17-19H2,1-9H3/t23-,24?,25?,28+,30-,31-,33+,36+,37+,38+,39+/m1/s1
InChIKey: InChIKey=HQOVMCDQPYEHKK-FRJKHBHASA-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) | 131 |
| 2 (C) | 136.8 |
| 3 (CH) | 82.1 |
| 4 (C) | 84.8 |
| 5 (CH) | 76 |
| 6 (C) | 140.2 |
| 7 (CH) | 125.6 |
| 8 (CH) | 42.7 |
| 9 (C) | 205.2 |
| 10 (C) | 71.9 |
| 11 (CH) | 37.8 |
| 12 (CH2) | 35.6 |
| 13 (C) | 68.3 |
| 14 (CH) | 28.5 |
| 15 (C) | 34 |
| 16 (CH3) | 18.5 |
| 17 (CH2) | 65.5 |
| 18 (CH3) | 18.1 |
| 19 (CH3) | 15.4 |
| 20 (CH2) | 66.6 |
| 3a (C) | 177.2 |
| 3b (CH) | 46.3 |
| 3c (CH) | 30.8 |
| 3d (CH3) | 20.6 |
| 3e (CH3) | 13.9 |
| 3f (CH3) | 19.1 |
| 13a (C) | 176.2 |
| 13b (CH) | 45.8 |
| 13c (CH) | 30 |
| 13d (CH3) | 21.1 |
| 13e (CH3) | 13.3 |
| 13f (CH3) | 18.7 |
| 17a (C) | 166.6 |
| 17b (C) | 130.1 |
| 17c (CH) | 129.7 |
| 17d (CH) | 128.4 |
| 17e (CH) | 133 |
| 17f (CH) | 128.4 |
| 17g (CH) | 129.7 |
