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-2,8,9-triacetate-7-isobutyrate-5-(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-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate )
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O13/c1-17(2)15-24(39)46-26-20(6)27(47-32(42)18(3)4)28(44-21(7)36)31(45-22(8)37)33(10,11)14-13-19(5)29(40)35(43)16-34(12,48-23(9)38)30(41)25(26)35/h13-14,17-19,25-28,30-31,41,43H,6,15-16H2,1-5,7-12H3/b14-13+/t19-,25-,26-,27-,28+,30+,31+,34+,35+/m0/s1
InChIKey: InChIKey=VEDJCCVTUQDTAI-BCLWTBJXSA-N
Formula: C35H52O13
Molecular Weight: 680.78094
Exact Mass: 680.340792
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) | 51.6 |
| 2 (C) | 89.8 |
| 3 (CH) | 77.8 |
| 4 (CH) | 47.3 |
| 5 (CH) | 68.3 |
| 6 (C) | 145.5 |
| 7 (CH) | 67.5 |
| 8 (CH) | 70.5 |
| 9 (CH) | 80.3 |
| 10 (C) | 40.7 |
| 11 (CH) | 137.8 |
| 12 (CH) | 129.2 |
| 13 (CH) | 44 |
| 14 (C) | 211.8 |
| 15 (C) | 88.3 |
| 16 (CH3) | 19.7 |
| 17 (CH2) | 111.5 |
| 18 (CH3) | 26.2 |
| 19 (CH3) | 22.5 |
| 20 (CH3) | 19.5 |
| 2a (C) | 170.5 |
| 2b (CH3) | 20.7 |
| 5a (C) | 174.3 |
| 5b (CH2) | 41.3 |
| 5c (CH) | 26.3 |
| 5d (CH3) | 16.3 |
| 5ca (CH3) | 11.5 |
| 7a (C) | 175.4 |
| 7b (CH) | 33.7 |
| 7c (CH3) | 19.5 |
| 7ba (CH3) | 18.3 |
| 8a (C) | 169.8 |
| 8b (CH3) | 20.6 |
| 9a (C) | 169.6 |
| 9b (CH3) | 20.5 |
