(Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester

(Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester

Common Name: (Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester

Synonyms: (Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha,5beta-trihydroxy-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester

CAS Registry Number:

InChI: InChI=1S/C25H40O9/c1-9-13(3)22(29)33-19(24(6,7)31)12-17(26)15(5)16-11-18(27)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,26-28,31-32H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20+,21+,25-/m1/s1

InChIKey: InChIKey=LGRBNEWZMTYTSW-VVWVYMMPSA-N

Formula: C25H40O9

Molecular Weight: 484.580672

Exact Mass: 484.267233

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Xu, F.Q., Liu, H.Y., Chen, C.X., Zhong, H.M. Chem Nat Compd (2008) 44, 308-10

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bisabolanes; 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) 72.4
2 (CH) 71.5
3 (C) 72.9
4 (CH) 74.5
5 (CH2) 27.2
6 (CH) 38.2
7 (C) 148.9
8 (CH) 69.9
9 (CH2) 35.2
10 (CH) 76.7
11 (C) 75
12 (CH3) 25.7
13 (CH3) 26.1
14 (CH2) 114.8
15 (CH3) 22.5
2a (C) 168.1
2b (C) 127.4
2c (CH) 139.8
2d (CH3) 15.9
2ba (CH3) 20.6
10a (C) 167.6
10b (C) 127.3
10c (CH) 138.9
10d (CH3) 15.9
10ba (CH3) 20.6