Methyl (3S)-3-acetoxy-3-[(3R,3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(5-hydroxy-2-oxo-2,5-dihydro-3-furanyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]prop anoate

Methyl (3S)-3-acetoxy-3-[(3R,3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(5-hydroxy-2-oxo-2,5-dihydro-3-furanyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]prop
anoate

Common Name: Methyl (3S)-3-acetoxy-3-[(3R,3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(5-hydroxy-2-oxo-2,5-dihydro-3-furanyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]prop anoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C29H38O12/c1-13(30)38-18(12-19(32)37-7)27(5)15-8-9-26(4)21(14-10-20(33)39-23(14)34)40-24(35)22-29(26,41-22)28(15,6)17(31)11-16(27)25(2,3)36/h10,15-16,18,20-22,33,36H,8-9,11-12H2,1-7H3/t15-,16+,18+,20?,21+,22-,26+,27-,28+,29-/m1/s1

InChIKey: InChIKey=TVFBTTNICRJUHG-XOMDJUCQSA-N

Formula: C29H38O12

Molecular Weight: 578.605949

Exact Mass: 578.236327

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Nakagawa, H., Takaishi, Y., Tanaka, N., Tsuchiya, K., Shibata, H., Higuti, T. J Nat Prod (2006) 69, 1177-9

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (CH) 76
2 (CH2) 35.3
3 (C) 171.8
4 (C) 74.3
5 (CH) 52.9
6 (CH2) 38.9
7 (C) 209.5
8 (C) 52.2
9 (CH) 44.5
10 (C) 46.1
11 (CH2) 18.7
12 (CH2) 29.7
13 (C) 37.5
14 (C) 65.1
15 (CH) 52.8
16 (C) 170.6
17 (CH) 75.6
18 (CH3) 21
19 (CH3) 16.5
20 (C) 133.1
21 (C) 170.6
22 (CH) 152.1
23 (CH) 97
28 (CH3) 33.8
29 (CH3) 27.4
30 (CH3) 16.5
1a (C) 170.6
1b (CH3) 21
3a (CH3) 52.2