Spektraris NMR
(1R,3R,4E,7R,9R,11R,12R,13S,14S)-2-Oxo-3,6,6,14-tetramethyl-10-methylenebicyclo[10.3.0]pentadecane-4-ene-1,7,9,11,13-pentol 1,9,11,13-tetraacetate 7-nicotinate
![(1R,3R,4E,7R,9R,11R,12R,13S,14S)-2-Oxo-3,6,6,14-tetramethyl-10-methylenebicyclo[10.3.0]pentadecane-4-ene-1,7,9,11,13-pentol 1,9,11,13-tetraacetate 7-nicotinate](/nmr/static/nmr/svg/9428.svg)
Common Name: (1R,3R,4E,7R,9R,11R,12R,13S,14S)-2-Oxo-3,6,6,14-tetramethyl-10-methylenebicyclo[10.3.0]pentadecane-4-ene-1,7,9,11,13-pentol 1,9,11,13-tetraacetate 7-nicotinate
Synonyms: (1R,3R,4E,7R,9R,11R,12R,13S,14S)-2-Oxo-3,6,6,14-tetramethyl-10-methylenebicyclo[10.3.0]pentadecane-4-ene-1,7,9,11,13-pentol 1,9,11,13-tetraacetate 7-nicotinate
CAS Registry Number:
InChI: InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)27(45-32(41)25-11-10-14-35-17-25)15-26(42-21(4)36)20(3)30(44-23(6)38)28-29(43-22(5)37)19(2)16-34(28,31(18)40)46-24(7)39/h10-14,17-19,26-30H,3,15-16H2,1-2,4-9H3/b13-12+/t18-,19+,26-,27-,28-,29+,30+,34-/m1/s1
InChIKey: InChIKey=TXGHOMTZFCIHDL-JLACXKQRSA-N
Formula: C34H43N1O11
Molecular Weight: 641.70667
Exact Mass: 641.283611
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hohmann, J., Vasas, A., Gunther, G., Dombi, G., Blazso, G., Falkay, G., Mathe, I., Jerkovich, G. Phytochemistry (1999) 51, 673-7
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) | 46.3 |
| 2 (CH) | 38.3 |
| 3 (CH) | 76.7 |
| 4 (CH) | 52.9 |
| 5 (CH) | 68.5 |
| 6 (C) | 146.9 |
| 7 (CH) | 69.1 |
| 8 (CH2) | 34 |
| 9 (CH) | 75.9 |
| 10 (C) | 40.7 |
| 11 (CH) | 137.9 |
| 12 (CH) | 130.3 |
| 13 (CH) | 43.3 |
| 14 (C) | 212.6 |
| 15 (C) | 92.9 |
| 16 (CH3) | 13.3 |
| 17 (CH2) | 110.2 |
| 18 (CH3) | 26.5 |
| 19 (CH3) | 23.3 |
| 20 (CH3) | 19.4 |
| 3a (C) | 169.9 |
| 3b (CH3) | 21.2 |
| 5a (C) | 169.6 |
| 5b (CH3) | 21.2 |
| 7a (C) | 169.7 |
| 7b (CH3) | 20.5 |
| 9a (C) | 164.1 |
| 9b (C) | 125.7 |
| 9c (CH) | 151.1 |
| 9d (CH) | 153.8 |
| 9e (CH) | 123.5 |
| 9f (CH) | 136.8 |
| 15a (C) | 169.9 |
| 15b (CH3) | 21.2 |
