3β-(2-methylbutyroyloxy)-8-oxo-eremophila-6,9-dien-12-oic acid

3β-(2-methylbutyroyloxy)-8-oxo-eremophila-6,9-dien-12-oic acid

Common Name: 3β-(2-methylbutyroyloxy)-8-oxo-eremophila-6,9-dien-12-oic acid

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C20H28O5/c1-11(2)8-18(22)25-17-7-6-14-9-16(21)15(12(3)19(23)24)10-20(14,5)13(17)4/h9-13,17H,6-8H2,1-5H3,(H,23,24)/t12?,13-,17-,20+/m0/s1

InChIKey: InChIKey=FHEOWZLUNLLMID-KRBXJKNSSA-N

Formula: C20H28O5

Molecular Weight: 348.434084

Exact Mass: 348.193674

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Zhang, S.M., Zhao, G.L., Li, R., Lin, G.Q. Phytochemistry (1998) 48, 519-24

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Eremophilanes; 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 (CH2) 28
2 (CH2) 32.7
3 (CH) 72.6
4 (CH) 42.9
5 (C) 43.8
6 (CH) 151.7
7 (C) 135.7
8 (C) 185.9
9 (CH) 124.2
10 (C) 168.8
11 (CH) 38.8
12 (C) 177.1
13 (CH3) 15.7
14 (CH3) 20.2
15 (CH3) 12.5
3a (C) 175.9
3b (CH2) 41.8
3c (CH) 26.8
3d (CH3) 11.7
3ca (CH3) 16.8