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-nicotinate-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-7,8,9-triacetate-2-nicotinate-5-(2-methylbutyrate )
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H49NO13/c1-19(2)16-26(42)50-28-21(4)29(47-22(5)39)30(48-23(6)40)33(49-24(7)41)35(8,9)14-13-20(3)31(43)37(46)18-36(10,32(44)27(28)37)51-34(45)25-12-11-15-38-17-25/h11-15,17,19-20,27-30,32-33,44,46H,4,16,18H2,1-3,5-10H3/b14-13+/t20-,27-,28-,29-,30+,32+,33+,36+,37+/m0/s1
InChIKey: InChIKey=AFRYNBIRLARUSE-FYFJALOXSA-N
Formula: C37H49N1O13
Molecular Weight: 715.785332
Exact Mass: 715.320391
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) | 91.8 |
| 3 (CH) | 79 |
| 4 (CH) | 47.5 |
| 5 (CH) | 68.3 |
| 6 (C) | 144.5 |
| 7 (CH) | 68.8 |
| 8 (CH) | 69.9 |
| 9 (CH) | 80.3 |
| 10 (C) | 40.8 |
| 11 (CH) | 137.4 |
| 12 (CH) | 129.5 |
| 13 (CH) | 44.1 |
| 14 (C) | 211.2 |
| 15 (C) | 88.5 |
| 16 (CH3) | 20.3 |
| 17 (CH2) | 111.5 |
| 18 (CH3) | 26 |
| 19 (CH3) | 22.9 |
| 20 (CH3) | 19.6 |
| 2a (C) | 164.7 |
| 2b (C) | 153.3 |
| 2c (CH) | 151.3 |
| 2d (CH) | 144.5 |
| 2e (CH) | 137.4 |
| 2f (CH) | 123.1 |
| 5a (C) | 174.2 |
| 5b (CH2) | 41.3 |
| 5c (CH) | 26.4 |
| 5d (CH3) | 16.3 |
| 5ca (CH3) | 11.5 |
| 7a (C) | 169.6 |
| 7b (CH3) | 21 |
| 8a (C) | 169.5 |
| 8b (CH3) | 20.6 |
| 9a (C) | 169.4 |
| 9b (CH3) | 20.5 |
