4-Methoxybenzoic acid (3R,3abeta)-1beta,8-diacetoxy-3alpha,6beta-dihydroxy-3-isopropyl-6,8aalpha-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-4beta-yl ester

4-Methoxybenzoic acid (3R,3abeta)-1beta,8-diacetoxy-3alpha,6beta-dihydroxy-3-isopropyl-6,8aalpha-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-4beta-yl ester

Common Name: 4-Methoxybenzoic acid (3R,3abeta)-1beta,8-diacetoxy-3alpha,6beta-dihydroxy-3-isopropyl-6,8aalpha-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-4beta-yl ester

Synonyms: 4-Methoxybenzoic acid (3R,3abeta)-1beta,8-diacetoxy-3alpha,6beta-dihydroxy-3-isopropyl-6,8aalpha-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-4beta-yl ester

CAS Registry Number:

InChI: InChI=1S/C27H36O9/c1-15(2)27(32)14-22(35-17(4)29)26(6)21(34-16(3)28)13-25(5,31)12-20(23(26)27)36-24(30)18-8-10-19(33-7)11-9-18/h8-11,13,15,20,22-23,31-32H,12,14H2,1-7H3/t20-,22-,23+,25+,26-,27+/m0/s1

InChIKey: InChIKey=RZXUNWTYRWPUFW-CCOAKQQVSA-N

Formula: C27H36O9

Molecular Weight: 504.570381

Exact Mass: 504.235933

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Oughlissi-Dehak, K., Lawton, P., Michalet, S., Bayet, C., Darbour, N., Hadj-Mahammed, M., Badjah-Hadj-Ahmed, Y.A., Dijoux-Franca, M.G., Guilet, D. Phytochemistry (2008) 69, 1933-8

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Daucanes; 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 (C) 52.8
2 (CH) 79.6
3 (CH2) 38.7
4 (C) 84.9
5 (CH) 49.2
6 (CH) 69.1
7 (CH2) 40.6
8 (C) 82.2
9 (CH) 123.9
10 (C) 153.2
11 (CH) 36.4
12 (CH3) 17.5
13 (CH3) 18.2
14 (CH3) 24.3
15 (CH3) 18.4
1' (C) 122.2
2' (CH) 131.8
3' (CH) 113.9
4' (C) 164.2
5' (CH) 113.9
6' (CH) 131.8
7' (C) 166.8
2a (C) 169.9
2b (CH3) 21.2
10a (C) 169.4
10b (CH3) 22.1
4'a (CH3) 55.5