(Z)-2-Methyl-2-butenoic acid 2-[(1R)-2alpha,4alpha-dihydroxy-5beta-[[(2S)-2,3beta-dimethyl-5alpha-ethyl-6-oxotetrahydro-2H-pyran-2alpha-yl]carbonyloxy]-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-dihydroxy-5beta-[[(2S)-2,3beta-dimethyl-5alpha-ethyl-6-oxotetrahydro-2H-pyran-2alpha-yl]carbonyloxy]-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-dihydroxy-5beta-[[(2S)-2,3beta-dimethyl-5alpha-ethyl-6-oxotetrahydro-2H-pyran-2alpha-yl]carbonyloxy]-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-dihydroxy-5beta-[[(2S)-2,3beta-dimethyl-5alpha-ethyl-6-oxotetrahydro-2H-pyran-2alpha-yl]carbonyloxy]-3alpha-(angeloyloxy)-4-methylcyclohexane-1alpha-yl]-3,6-dihydroxy-6-methyl-1-heptene-5-yl ester

CAS Registry Number:

InChI: InChI=1S/C35H54O12/c1-12-18(4)29(38)44-25(33(8,9)42)17-24(36)21(7)23-16-26(34(10,43)28(27(23)37)46-30(39)19(5)13-2)45-32(41)35(11)20(6)15-22(14-3)31(40)47-35/h12-13,20,22-28,36-37,42-43H,7,14-17H2,1-6,8-11H3/b18-12-,19-13-/t20-,22-,23+,24?,25?,26-,27-,28-,34+,35-/m0/s1

InChIKey: InChIKey=QJYJTNRVSGPYNE-IFKDYOBDSA-N

Formula: C35H54O12

Molecular Weight: 666.797416

Exact Mass: 666.361527

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) 72.6
2 (CH) 70.8
3 (C) 72.9
4 (CH) 78.5
5 (CH2) 24.8
6 (CH) 39.1
7 (C) 148.2
8 (CH) 69.7
9 (CH2) 35
10 (CH) 77.3
11 (C) 72.3
12 (CH3) 26
13 (CH3) 25.8
14 (CH2) 114.4
15 (CH3) 22.5
2' (C) 173.7
3' (CH) 42.5
4' (CH2) 31.8
5' (CH) 37.6
6' (C) 87.5
7' (C) 169.5
8' (CH3) 23.8
9' (CH3) 16.5
10' (CH2) 24.1
11' (CH3) 11.4
2a (C) 167.2
2b (C) 127.5
2c (CH) 140
2d (CH3) 15.9
2ba (CH3) 20.5
10a (C) 167
10b (C) 127.2
10c (CH) 139.3
10d (CH3) 15.9
10ba (CH3) 20.5