Spektraris NMR
(2S,3S,4R,5R,7S,8S,9S,11E,13S,14S,15R)-3,5,7,8,9,14,15-Heptahydroxyjatropha-6(17),11-diene7-(2-methylpropionate)-5,8-bis(2-methylbutyrate)-14-acetate
Common Name: (2S,3S,4R,5R,7S,8S,9S,11E,13S,14S,15R)-3,5,7,8,9,14,15-Heptahydroxyjatropha-6(17),11-diene7-(2-methylpropionate)-5,8-bis(2-methylbutyrate)-14-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H58O11/c1-18(2)15-25(38)45-29-23(9)30(47-34(42)20(5)6)31(46-26(39)16-19(3)4)32(41)35(11,12)14-13-21(7)33(44-24(10)37)36(43)17-22(8)28(40)27(29)36/h13-14,18-22,27-33,40-41,43H,9,15-17H2,1-8,10-12H3/b14-13+/t21-,22-,27+,28-,29-,30-,31+,32+,33+,36+/m0/s1
InChIKey: InChIKey=WDDLPNGFQOGVHA-YNXJURCMSA-N
Formula: C36H58O11
Molecular Weight: 666.84051
Exact Mass: 666.397913
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., Sanz-Cervera, J.F., Yuste, A., Jakupovic, J., Jeske, F. Phytochemistry (1998) 47, 1621-30
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) | 45.2 |
| 2 (CH) | 35.9 |
| 3 (CH) | 77.1 |
| 4 (CH) | 47 |
| 5 (CH) | 71.1 |
| 6 (C) | 145.3 |
| 7 (CH) | 69.1 |
| 8 (CH) | 72.2 |
| 9 (CH) | 81.4 |
| 10 (C) | 40.9 |
| 11 (CH) | 134.4 |
| 12 (CH) | 130 |
| 13 (CH) | 37.3 |
| 14 (CH) | 80.6 |
| 15 (C) | 84.2 |
| 16 (CH3) | 15 |
| 17 (CH2) | 109.2 |
| 18 (CH3) | 26.3 |
| 19 (CH3) | 24.2 |
| 20 (CH3) | 23.6 |
| 5a (C) | 175.3 |
| 5b (CH2) | 41.3 |
| 5c (CH) | 26.5 |
| 5d (CH3) | 16.1 |
| 5ca (CH3) | 11.4 |
| 7a (C) | 173.8 |
| 7b (CH) | 34.1 |
| 7c (CH3) | 18.9 |
| 7ba (CH3) | 18.7 |
| 8a (C) | 175.2 |
| 8b (CH2) | 26.7 |
| 8c (CH) | 41 |
| 8d (CH3) | 16.6 |
| 8ca (CH3) | 11.5 |
| 14a (C) | 171.1 |
| 14b (CH3) | 20.7 |
