(Z)-2-Methyl-2-butenoic acid (1beta)-2alpha-[1,5-dimethyl-3-acetoxy-4-hexenyl]-4beta-acetoxy-5beta-methylcyclohexyl ester

(Z)-2-Methyl-2-butenoic acid (1beta)-2alpha-[1,5-dimethyl-3-acetoxy-4-hexenyl]-4beta-acetoxy-5beta-methylcyclohexyl ester

Common Name: (Z)-2-Methyl-2-butenoic acid (1beta)-2alpha-[1,5-dimethyl-3-acetoxy-4-hexenyl]-4beta-acetoxy-5beta-methylcyclohexyl ester

Synonyms: (Z)-2-Methyl-2-butenoic acid (1beta)-2alpha-[1,5-dimethyl-3-acetoxy-4-hexenyl]-4beta-acetoxy-5beta-methylcyclohexyl ester

CAS Registry Number:

InChI: InChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3/b15-9-/t16?,17-,20?,21-,22+,23+/m0/s1

InChIKey: InChIKey=ZIISMZIZMXGTAW-AOMFGKCQSA-N

Formula: C24H38O6

Molecular Weight: 422.55584

Exact Mass: 422.266839

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Cheng, M.J., Jayaprakasam, B., Ishikawa, T., Seki, H., Tsai, I.L., Wang, J.J., Chen, I.S. Helv Chim Acta (2002) 85, 1909-14

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) 72.5
2 (CH2) 35
3 (CH) 33.9
4 (CH) 72
5 (CH2) 28.1
6 (CH) 38.9
7 (CH) 26.8
8 (CH2) 40
9 (CH) 69.4
10 (CH) 124
11 (C) 137.4
12 (CH3) 18.5
13 (CH3) 25.9
14 (CH3) 13.8
15 (CH3) 17.6
1a (C) 167.6
1b (C) 128.2
1c (CH) 137.6
1d (CH3) 15.8
1e (CH3) 20.6
4a (C) 170.9
4b (CH3) 21.3
9a (C) 170.3
9b (CH3) 21.4