Spektraris NMR
2,3,5,7,8,15-Hexahydroxy-6(17),11-jatrophadiene-9,14-dione 2-(3-pyridinecarboxylate) 3,5,7,8,15-pentaacetate
Common Name: 2,3,5,7,8,15-Hexahydroxy-6(17),11-jatrophadiene-9,14-dione 2-(3-pyridinecarboxylate) 3,5,7,8,15-pentaacetate
Synonyms: 2,3,5,7,8,15-Hexahydroxy-6(17),11-jatrophadiene-9,14-dione 2-(3-pyridinecarboxylate) 3,5,7,8,15-pentaacetate
CAS Registry Number:
InChI: InChI=1S/C36H43NO14/c1-18-13-14-34(8,9)31(44)29(48-22(5)40)28(47-21(4)39)19(2)27(46-20(3)38)26-32(49-23(6)41)35(10,17-36(26,30(18)43)50-24(7)42)51-33(45)25-12-11-15-37-16-25/h11-16,18,26-29,32H,2,17H2,1,3-10H3/b14-13+/t18-,26+,27+,28+,29-,32-,35-,36-/m1/s1
InChIKey: InChIKey=DDMLTEYNPFRZSK-DSEHRJSBSA-N
Formula: C36H43N1O14
Molecular Weight: 713.726357
Exact Mass: 713.268355
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) | 46.4 |
| 2 (C) | 87.9 |
| 3 (CH) | 77.9 |
| 4 (CH) | 49.4 |
| 5 (CH) | 67.9 |
| 6 (C) | 142.8 |
| 7 (CH) | 68 |
| 8 (CH) | 74.2 |
| 9 (C) | 205.4 |
| 10 (C) | 48.4 |
| 11 (CH) | 136.5 |
| 12 (CH) | 133 |
| 13 (CH) | 44.7 |
| 14 (C) | 210 |
| 15 (C) | 91.4 |
| 16 (CH3) | 17.9 |
| 17 (CH2) | 113.2 |
| 18 (CH3) | 22.6 |
| 19 (CH3) | 27.6 |
| 20 (CH3) | 20.2 |
| 2a (C) | 164.3 |
| 2b (C) | 125.9 |
| 2c (CH) | 151.2 |
| 2d (CH) | 152.9 |
| 2e (CH) | 137.5 |
| 2f (CH) | 123.1 |
| 3a (C) | 169.1 |
| 3b (CH3) | 20.1 |
| 5a (C) | 170.1 |
| 5b (CH3) | 21.3 |
| 7a (C) | 169.8 |
| 7b (CH3) | 21.1 |
| 8a (C) | 169.8 |
| 8b (CH3) | 20.8 |
| 15a (C) | 169.3 |
| 15b (CH3) | 20.6 |
