(8alpha,10beta)-15,16-Epoxy-16-oxo-10-demethyl-9,5-(carbonyloxy)-3,4-secolabda-4(18),13-dien-3-oic acid methyl ester

(8alpha,10beta)-15,16-Epoxy-16-oxo-10-demethyl-9,5-(carbonyloxy)-3,4-secolabda-4(18),13-dien-3-oic acid methyl ester

Common Name: (8alpha,10beta)-15,16-Epoxy-16-oxo-10-demethyl-9,5-(carbonyloxy)-3,4-secolabda-4(18),13-dien-3-oic acid methyl ester

Synonyms: (8alpha,10beta)-15,16-Epoxy-16-oxo-10-demethyl-9,5-(carbonyloxy)-3,4-secolabda-4(18),13-dien-3-oic acid methyl ester

CAS Registry Number:

InChI: InChI=1S/C21H28O6/c1-13(2)21-11-7-14(3)20(19(24)27-21,16(21)5-6-17(22)25-4)10-8-15-9-12-26-18(15)23/h9,14,16H,1,5-8,10-12H2,2-4H3/t14-,16-,20-,21-/m1/s1

InChIKey: InChIKey=UNZYHCJVLIBLEH-BVIFKLCGSA-N

Formula: C21H28O6

Molecular Weight: 376.444225

Exact Mass: 376.188589

NMR Solvent: C6D6

MHz:

Calibration:

NMR references: 13C - Toyota, M., Nakamura, I., Takaoka, S., Kan, Y., Asakawa, Y. Phytochemistry (1996) 41, 575-80

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Halimanes; 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) 21.9
2 (CH2) 31.5
3 (C) 173.1
4 (C) 142.6
5 (C) 88
6 (CH2) 34.3
7 (CH2) 29.1
8 (CH) 34.3
9 (C) 54
10 (CH) 49.9
11 (CH2) 25.2
12 (CH2) 19.9
13 (C) 133.3
14 (CH) 143.9
15 (CH2) 69.9
16 (C) 173.7
17 (CH3) 16.3
18 (CH2) 111.8
19 (CH3) 19.4
20 (C) 176.3
3a (CH3) 51.2