(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinate

(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinate

Common Name: (2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinate

Synonyms: (2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinate

CAS Registry Number:

InChI: InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1

InChIKey: InChIKey=MBIDOILZBVMYQI-ALCXGGQDSA-N

Formula: C36H45N1O13

Molecular Weight: 699.742833

Exact Mass: 699.289091

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Jakupovic, J., Morgenstern, T., Bittner, M., Silva, M. Phytochemistry (1998) 47, 1601-9

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) 46.9
2 (C) 86.6
3 (CH) 78.2
4 (CH) 49.4
5 (CH) 68.7
6 (C) 146.1
7 (CH) 68.2
8 (CH2) 34.8
9 (CH) 75.7
10 (C) 40.6
11 (CH) 138.6
12 (CH) 130.5
13 (CH) 43.7
14 (C) 211.2
15 (C) 92.6
16 (CH3) 17.9
17 (CH2) 111.4
18 (CH3) 26.9
19 (CH3) 22.3
20 (CH3) 19.6
2a (C) 170.5
2b (CH3) 22.1
3a (C) 170.2
3b (CH3) 21.3
5a (C) 169.5
5b (CH3) 21.2
7a (C) 169.4
7b (CH3) 21.1
9a (C) 164.1
9b (C) 125.7
9c (CH) 151
9d (CH) 153.7
9e (CH) 123.3
9f (CH) 136.9
15a (C) 168.9
15b (CH3) 20.6