Spektraris NMR
(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbutyrate)
Common Name: (2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbutyrate)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H54O13/c1-18(2)15-25(40)48-28-21(6)29(45-22(7)37)30(46-23(8)38)33(47-24(9)39)34(10,11)14-13-20(5)31(42)36(44)17-35(12,32(43)27(28)36)49-26(41)16-19(3)4/h13-14,18-20,27-30,32-33,43-44H,6,15-17H2,1-5,7-12H3/b14-13+/t20-,27-,28-,29-,30+,32+,33+,35+,36+/m0/s1
InChIKey: InChIKey=PLSXXCBMFWWHQO-AMFSVVBMSA-N
Formula: C36H54O13
Molecular Weight: 694.807557
Exact Mass: 694.356442
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., Sanz-Cervera, J.F., Checa, J., Palomares, E., Fraga, B.M. Phytochemistry (1999) 52, 479-85
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) | 50.5 |
| 2 (C) | 89.6 |
| 3 (CH) | 78.8 |
| 4 (CH) | 47.5 |
| 5 (CH) | 68.3 |
| 6 (C) | 144.5 |
| 7 (CH) | 68.5 |
| 8 (CH) | 69.9 |
| 9 (CH) | 80.4 |
| 10 (C) | 40.8 |
| 11 (CH) | 137.2 |
| 12 (CH) | 129.7 |
| 13 (CH) | 44 |
| 14 (C) | 211.5 |
| 15 (C) | 88.4 |
| 16 (CH3) | 20.1 |
| 17 (CH2) | 111.5 |
| 18 (CH3) | 26.1 |
| 19 (CH3) | 23 |
| 20 (CH3) | 19.8 |
| 2a (C) | 176.2 |
| 2b (CH2) | 41.7 |
| 2c (CH) | 26.7 |
| 2d (CH3) | 16.3 |
| 2ca (CH3) | 11.8 |
| 5a (C) | 174.2 |
| 5b (CH2) | 41.3 |
| 5c (CH) | 26.4 |
| 5d (CH3) | 16.1 |
| 5ca (CH3) | 11.5 |
| 7a (C) | 169.7 |
| 7b (CH3) | 21 |
| 8a (C) | 169.4 |
| 8b (CH3) | 20.6 |
| 9a (C) | 168.8 |
| 9b (CH3) | 20.5 |
