Spektraris NMR
Ingenol-3-angelate-5,20-diacetate
Common Name: Ingenol-3-angelate-5,20-diacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O8/c1-9-14(2)26(33)37-24-15(3)12-28-16(4)10-21-22(27(21,7)8)20(23(28)32)11-19(13-35-17(5)30)25(29(24,28)34)36-18(6)31/h9,11-12,16,20-22,24-25,34H,10,13H2,1-8H3/b14-9-/t16-,20+,21-,22+,24+,25-,28+,29-/m1/s1
InChIKey: InChIKey=BAMLERHHOGMUAX-PHMWVENKSA-N
Formula: C29H38O8
Molecular Weight: 514.608329
Exact Mass: 514.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., SanzCervera, J.F., Yuste, A. Phytochemistry (1997) 45, 563-70
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) | 132 |
| 2 (C) | 135.6 |
| 3 (CH) | 81.8 |
| 4 (C) | 85.8 |
| 5 (CH) | 74.9 |
| 6 (C) | 133.3 |
| 7 (CH) | 131.7 |
| 8 (CH) | 43.6 |
| 9 (C) | 205.6 |
| 10 (C) | 72 |
| 11 (CH) | 38.6 |
| 12 (CH2) | 31.1 |
| 13 (CH) | 23.1 |
| 14 (CH) | 22.9 |
| 15 (C) | 24.3 |
| 16 (CH3) | 28.4 |
| 17 (CH3) | 15.4 |
| 18 (CH3) | 17 |
| 19 (CH3) | 15.5 |
| 20 (CH2) | 65.9 |
| 3a (C) | 169.1 |
| 3b (C) | 127.4 |
| 3c (CH) | 139.1 |
| 3d (CH3) | 15.8 |
| 3ba (CH3) | 20.7 |
| 5a (C) | 170.8 |
| 5b (CH3) | 20.9 |
| 20a (C) | 170.7 |
| 20b (CH3) | 20.8 |
