2-epi-Ingol-3,8,12-triacetate-7-benzoate

2-epi-Ingol-3,8,12-triacetate-7-benzoate

Common Name: 2-epi-Ingol-3,8,12-triacetate-7-benzoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(39-19(4)34)23-24(31(23,7)8)27(40-20(5)35)25(16)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18+,23+,24-,25-,26-,27+,29+,32+,33+/m1/s1

InChIKey: InChIKey=LPVJWXJBZPCDLM-ZYKRILKXSA-N

Formula: C33H40O10

Molecular Weight: 596.665964

Exact Mass: 596.262148

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Morgenstern, T., Bittner, M., Silva, M., Aqueveque, P., Jakupovic, J. Phytochemistry (1996) 41, 1149-53

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Lathyranes; 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) 31.2
2 (CH) 31.3
3 (CH) 80.3
4 (C) 70.1
5 (CH) 117.2
6 (C) 139.2
7 (CH) 77.3
8 (CH) 71.5
9 (CH) 25.2
10 (C) 19.4
11 (CH) 30.8
12 (CH) 70.7
13 (CH) 43.1
14 (C) 207.3
15 (C) 71.4
16 (CH3) 16.1
17 (CH3) 17.4
18 (CH3) 29.2
19 (CH3) 16.1
20 (CH3) 13.4
3a (C) 170.5
3b (CH3) 21
7a (C) 165.4
7b (C) 130.1
7c (CH) 129.6
7d (CH) 128.4
7e (CH) 133.2
7f (CH) 128.4
7g (CH) 129.6
8a (C) 170.4
8b (CH3) 21
12a (C) 170.3
12b (CH3) 20.6