[4-Acetoxy-2-methyl-5-(6-methyl-5-hepten-2-yl)-3,6-dioxo-1,4-cyclohexadien-1-yl]methyl acetate

[4-Acetoxy-2-methyl-5-(6-methyl-5-hepten-2-yl)-3,6-dioxo-1,4-cyclohexadien-1-yl]methyl acetate

Common Name: [4-Acetoxy-2-methyl-5-(6-methyl-5-hepten-2-yl)-3,6-dioxo-1,4-cyclohexadien-1-yl]methyl acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C20H26O6/c1-11(2)8-7-9-12(3)17-19(24)16(10-25-14(5)21)13(4)18(23)20(17)26-15(6)22/h8,12H,7,9-10H2,1-6H3/t12-/m1/s1

InChIKey: InChIKey=LNFTVXPTFLFSRI-GFCCVEGCSA-N

Formula: C20H26O6

Molecular Weight: 362.417607

Exact Mass: 362.172939

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - D'Armas, H.T., Mootoo, B.S., Reynolds, W.F. J Nat Prod (2000) 63, 1593-5

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 (C) 185.17
2 (C) 143.42
3 (C) 137.58
4 (C) 180.4
5 (C) 148.98
6 (C) 140.1
7 (CH) 30.52
8 (CH2) 34.6
9 (CH2) 26.48
10 (CH) 123.93
11 (C) 132.08
12 (CH3) 17.69
13 (CH3) 25.7
14 (CH3) 18.59
15 (CH3) 12.07
2a (CH2) 57.02
2b (C) 170.47
2c (CH3) 20.71
5a (C) 168.01
5b (CH3) 20.4