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-8,9-diacetate-7-isobutyrate-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-8,9-diacetate-7-isobutyrate-2,5-bis(2-methylbutyrate )
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H58O13/c1-19(2)16-26(41)49-29-23(8)30(50-35(45)21(5)6)31(47-24(9)39)34(48-25(10)40)36(11,12)15-14-22(7)32(43)38(46)18-37(13,33(44)28(29)38)51-27(42)17-20(3)4/h14-15,19-22,28-31,33-34,44,46H,8,16-18H2,1-7,9-13H3/b15-14+/t22-,28-,29-,30-,31+,33+,34+,37+,38+/m0/s1
InChIKey: InChIKey=OYMKAHYRGHVNNQ-QFVMIIEYSA-N
Formula: C38H58O13
Molecular Weight: 722.860792
Exact Mass: 722.387742
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) | 79.1 |
| 4 (CH) | 47.4 |
| 5 (CH) | 68.3 |
| 6 (C) | 145.1 |
| 7 (CH) | 67.8 |
| 8 (CH) | 70.2 |
| 9 (CH) | 80.4 |
| 10 (C) | 40.9 |
| 11 (CH) | 137.4 |
| 12 (CH) | 129.6 |
| 13 (CH) | 44 |
| 14 (C) | 211.5 |
| 15 (C) | 88.6 |
| 16 (CH3) | 20.2 |
| 17 (CH2) | 111.1 |
| 18 (CH3) | 26.3 |
| 19 (CH3) | 23 |
| 20 (CH3) | 19.6 |
| 2a (C) | 176.2 |
| 2b (CH2) | 41.8 |
| 2c (CH) | 26.5 |
| 2d (CH3) | 16.4 |
| 2ca (CH3) | 11.8 |
| 5a (C) | 174.3 |
| 5b (CH2) | 41.3 |
| 5c (CH) | 26.4 |
| 5d (CH3) | 16.3 |
| 5ca (CH3) | 11.5 |
| 7a (C) | 174.9 |
| 7b (CH) | 33.7 |
| 7c (CH3) | 19.5 |
| 7ba (CH3) | 18.3 |
| 8a (C) | 169.7 |
| 8b (CH3) | 20.7 |
| 9a (C) | 169.5 |
| 9b (CH3) | 20.5 |
