Spektraris NMR
3β,5α,8α-triacetoxy-14β-benzoyloxy-15β-hydroxy-7β-(2-methylpropanoyloxy)jatropha-6(17),11E-dien-9-one
Common Name: 3β,5α,8α-triacetoxy-14β-benzoyloxy-15β-hydroxy-7β-(2-methylpropanoyloxy)jatropha-6(17),11E-dien-9-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H48O12/c1-19(2)34(42)48-30-22(5)29(46-24(7)39)27-28(45-23(6)38)21(4)18-37(27,44)33(49-35(43)26-14-12-11-13-15-26)20(3)16-17-36(9,10)32(41)31(30)47-25(8)40/h11-17,19-21,27-31,33,44H,5,18H2,1-4,6-10H3/b17-16+/t20-,21-,27+,28-,29-,30-,31+,33-,37+/m0/s1
InChIKey: InChIKey=UAJPJVYIJSOQMI-NYYQCTNTSA-N
Formula: C37H48O12
Molecular Weight: 684.771244
Exact Mass: 684.314577
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Duarte, N., Lage, H., Ferreira, M.J. Planta Med (2008) 74, 61-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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 (CH2) | 47 |
| 2 (CH) | 36.2 |
| 3 (CH) | 77.7 |
| 4 (CH) | 48.5 |
| 5 (CH) | 70.8 |
| 6 (C) | 142.2 |
| 7 (CH) | 67 |
| 8 (CH) | 71.9 |
| 9 (C) | 205 |
| 10 (C) | 50 |
| 11 (CH) | 134.9 |
| 12 (CH) | 134.6 |
| 13 (CH) | 38.6 |
| 14 (CH) | 80.6 |
| 15 (C) | 83.1 |
| 16 (CH3) | 14.4 |
| 17 (CH2) | 111 |
| 18 (CH3) | 24.6 |
| 19 (CH3) | 25.7 |
| 20 (CH3) | 23.5 |
| 3a (C) | 168.5 |
| 3b (CH3) | 20.3 |
| 5a (C) | 168.2 |
| 5b (CH3) | 20.5 |
| 7a (C) | 176.3 |
| 7b (CH) | 33.9 |
| 7c (CH3) | 18.6 |
| 7ba (CH3) | 18.6 |
| 8a (C) | 169.9 |
| 8b (CH3) | 20.1 |
| 14a (C) | 166.3 |
| 14b (C) | 129.9 |
| 14c (CH) | 130.4 |
| 14d (CH) | 128.9 |
| 14e (CH) | 133.1 |
| 14f (CH) | 128.9 |
| 14g (CH) | 130.4 |
