2beta,4alpha-Bis(angeloyloxy)-3beta-[2-(angeloyloxy)-3-(3,3-dimethyloxiranyl)-1-methylenepropyl]-6alpha-methyl-5beta,6-epoxycyclohexane-1beta-ol

2beta,4alpha-Bis(angeloyloxy)-3beta-[2-(angeloyloxy)-3-(3,3-dimethyloxiranyl)-1-methylenepropyl]-6alpha-methyl-5beta,6-epoxycyclohexane-1beta-ol

Common Name: 2beta,4alpha-Bis(angeloyloxy)-3beta-[2-(angeloyloxy)-3-(3,3-dimethyloxiranyl)-1-methylenepropyl]-6alpha-methyl-5beta,6-epoxycyclohexane-1beta-ol

Synonyms: 2beta,4alpha-Bis(angeloyloxy)-3beta-[2-(angeloyloxy)-3-(3,3-dimethyloxiranyl)-1-methylenepropyl]-6alpha-methyl-5beta,6-epoxycyclohexane-1beta-ol

CAS Registry Number:

InChI: InChI=1S/C30H42O9/c1-11-15(4)26(32)35-19(14-20-29(8,9)38-20)18(7)21-22(36-27(33)16(5)12-2)24(31)30(10)25(39-30)23(21)37-28(34)17(6)13-3/h11-13,19-25,31H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19?,20?,21-,22+,23+,24+,25-,30+/m1/s1

InChIKey: InChIKey=POAQTLNAYFDANM-IWYVCLIESA-N

Formula: C30H42O9

Molecular Weight: 546.650233

Exact Mass: 546.282883

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Onuki, H., Yamazaki, M., Nakamura, A., Hanai, R., Kuroda, C., Gong, X., Shen, Y.M., Hirota, H. J Nat Prod (2008) 71, 520-4

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) 69.1
2 (CH) 71.3
3 (C) 59.4
4 (CH) 63.9
5 (CH) 67.1
6 (CH) 43.5
7 (C) 142.8
8 (CH) 73.2
9 (CH2) 32.2
10 (CH) 60.8
11 (C) 58.5
12 (CH3) 18.7
13 (CH3) 24.6
14 (CH2) 115.6
15 (CH3) 18.9
1a (C) 167.4
1b (C) 127.1
1c (CH) 139.8
1d (CH3) 15.9
1ba (CH3) 20.7
5a (C) 166.7
5b (C) 127
5c (CH) 139.7
5d (CH3) 15.8
5ba (CH3) 20.6
8a (C) 166.5
8b (C) 127
8c (CH) 139.4
8d (CH3) 15.8
8ba (CH3) 20.3