Spektraris NMR
3β,5α,8α-triacetoxy-14β-benzoyloxy-15β-hydroxy-7β-(2-methylbutanoyloxy)jatropha-6(17),11E-dien-9-one
Common Name: 3β,5α,8α-triacetoxy-14β-benzoyloxy-15β-hydroxy-7β-(2-methylbutanoyloxy)jatropha-6(17),11E-dien-9-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H50O12/c1-11-20(2)35(43)49-31-23(5)30(47-25(7)40)28-29(46-24(6)39)22(4)19-38(28,45)34(50-36(44)27-15-13-12-14-16-27)21(3)17-18-37(9,10)33(42)32(31)48-26(8)41/h12-18,20-22,28-32,34,45H,5,11,19H2,1-4,6-10H3/b18-17+/t20?,21-,22-,28+,29-,30-,31-,32+,34-,38+/m0/s1
InChIKey: InChIKey=BQIWKUPAJMEESA-FTOCDCGRSA-N
Formula: C38H50O12
Molecular Weight: 698.797861
Exact Mass: 698.330227
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) | 142.5 |
| 7 (CH) | 66.9 |
| 8 (CH) | 71.9 |
| 9 (C) | 204.9 |
| 10 (C) | 49.9 |
| 11 (CH) | 134.8 |
| 12 (CH) | 134.6 |
| 13 (CH) | 38.6 |
| 14 (CH) | 80.3 |
| 15 (C) | 83.1 |
| 16 (CH3) | 14.4 |
| 17 (CH2) | 110.9 |
| 18 (CH3) | 24.6 |
| 19 (CH3) | 25.7 |
| 20 (CH3) | 23.5 |
| 3a (C) | 168.5 |
| 3b (CH3) | 20.4 |
| 5a (C) | 168.2 |
| 5b (CH3) | 20 |
| 7a (C) | 175.8 |
| 7b (CH) | 40.9 |
| 7c (CH2) | 30 |
| 7d (CH3) | 11.5 |
| 7ba (CH3) | 16.5 |
| 8a (C) | 169.9 |
| 8b (CH3) | 20 |
| 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 |
