Spektraris NMR
2,3,5,7,8,9,15-Heptahydroxy-6(17),11-jatrophadien-14-one 2,3,8,9-tetraacetate 5,7-bis(2-methylpropanoate)
Common Name: 2,3,5,7,8,9,15-Heptahydroxy-6(17),11-jatrophadien-14-one 2,3,8,9-tetraacetate 5,7-bis(2-methylpropanoate)
Synonyms: 2,3,5,7,8,9,15-Heptahydroxy-6(17),11-jatrophadien-14-one 2,3,8,9-tetraacetate 5,7-bis(2-methylpropanoate)
CAS Registry Number:
InChI: InChI=1S/C36H52O14/c1-17(2)32(42)48-26-20(6)27(49-33(43)18(3)4)28(45-21(7)37)31(47-23(9)39)34(11,12)15-14-19(5)29(41)36(44)16-35(13,50-24(10)40)30(25(26)36)46-22(8)38/h14-15,17-19,25-28,30-31,44H,6,16H2,1-5,7-13H3/b15-14+/t19-,25-,26-,27-,28+,30+,31+,35+,36+/m0/s1
InChIKey: InChIKey=CKKNMUJRTBASLR-RODDQMQLSA-N
Formula: C36H52O14
Molecular Weight: 708.79108
Exact Mass: 708.335706
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., Sanz-Cervera, J.F., Yuste, A., Jakupovic, J., Jeske, F. Phytochemistry (1998) 47, 1621-30
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) | 51.1 |
| 2 (C) | 88.8 |
| 3 (CH) | 77.4 |
| 4 (CH) | 47.4 |
| 5 (CH) | 67.3 |
| 6 (C) | 144.7 |
| 7 (CH) | 67 |
| 8 (CH) | 70.6 |
| 9 (CH) | 81 |
| 10 (C) | 40.5 |
| 11 (CH) | 137.6 |
| 12 (CH) | 129.3 |
| 13 (CH) | 43.9 |
| 14 (C) | 211.6 |
| 15 (C) | 87.4 |
| 16 (CH3) | 20.4 |
| 17 (CH2) | 112.2 |
| 18 (CH3) | 26.1 |
| 19 (CH3) | 23.2 |
| 20 (CH3) | 19.8 |
| 2a (C) | 170.2 |
| 2b (CH3) | 21.1 |
| 3a (C) | 169.8 |
| 3b (CH3) | 20.6 |
| 5a (C) | 175.5 |
| 5b (CH) | 34 |
| 5c (CH3) | 19.3 |
| 5ba (CH3) | 18.8 |
| 7a (C) | 175 |
| 7b (CH) | 33.7 |
| 7c (CH3) | 18.6 |
| 7ba (CH3) | 18.2 |
| 8a (C) | 169.5 |
| 8b (CH3) | 20.5 |
| 9a (C) | 169.4 |
| 9b (CH3) | 22.3 |
