Spektraris NMR
(2S*,3S*,4R*,5R*,7S*,8R*,13R*,14R*,15R*)-5,7,14-Triacetoxy-3-benzoyloxy-8-isobutyroyloxy-15-hydroxy-9-oxojatropha-6(17),11E-diene
Common Name: (2S*,3S*,4R*,5R*,7S*,8R*,13R*,14R*,15R*)-5,7,14-Triacetoxy-3-benzoyloxy-8-isobutyroyloxy-15-hydroxy-9-oxojatropha-6(17),11E-diene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H48O12/c1-19(2)34(42)49-31-30(46-24(7)39)22(5)29(45-23(6)38)27-28(48-35(43)26-14-12-11-13-15-26)21(4)18-37(27,44)33(47-25(8)40)20(3)16-17-36(9,10)32(31)41/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-/m1/s1
InChIKey: InChIKey=MXOYUWCRNWWMAH-HNNPOHMXSA-N
Formula: C37H48O12
Molecular Weight: 684.771244
Exact Mass: 684.314577
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Appendino, G., Jakupovic, S., Tron, G.C., Jakupovic, J., Milon, V., Ballero, M. J Nat Prod (1998) 61, 749-56
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) | 50.3 |
| 2 (CH) | 36.9 |
| 3 (CH) | 78.8 |
| 4 (CH) | 46.7 |
| 5 (CH) | 71.1 |
| 6 (C) | 143.4 |
| 7 (CH) | 67.3 |
| 8 (CH) | 74.9 |
| 9 (C) | 206.2 |
| 10 (C) | 48.2 |
| 11 (CH) | 135.9 |
| 12 (CH) | 132.4 |
| 13 (CH) | 36.2 |
| 14 (CH) | 80.8 |
| 15 (C) | 81.6 |
| 16 (CH3) | 13.7 |
| 17 (CH2) | 111 |
| 18 (CH3) | 22.8 |
| 19 (CH3) | 27.6 |
| 20 (CH3) | 25 |
| 3a (C) | 165.3 |
| 3b (C) | 130.3 |
| 3c (CH) | 129.5 |
| 3d (CH) | 128.5 |
| 3e (CH) | 133.2 |
| 3f (CH) | 128.5 |
| 3g (CH) | 129.5 |
| 5a (C) | 169.8 |
| 5b (CH3) | 20.2 |
| 7a (C) | 169.5 |
| 7b (CH3) | 20.7 |
| 8a (C) | 176 |
| 8b (CH) | 33.8 |
| 8c (CH3) | 19 |
| 8ba (CH3) | 18.8 |
| 14a (C) | 170.6 |
| 14b (CH3) | 20.9 |
