(2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

(2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

Common Name: (2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

Synonyms: (2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

CAS Registry Number:

InChI: InChI=1S/C22H26O8/c1-11(23)29-15-8-14(19(25)26)21(2)6-4-13-20(27)30-16(12-5-7-28-10-12)9-22(13,3)18(21)17(15)24/h5,7,10,13-16,18H,4,6,8-9H2,1-3H3,(H,25,26)/t13-,14+,15+,16+,18+,21+,22+/m1/s1

InChIKey: InChIKey=JFOYNIOEQMKAOX-REMVLUENSA-N

Formula: C22H26O8

Molecular Weight: 418.437889

Exact Mass: 418.162768

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Ma, Z., Lee, D.Y.W. Tetrahedron Lett (2008) 49, 1782-5

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) 202.3
2 (CH) 75.1
3 (CH2) 30.5
4 (CH) 52.6
5 (C) 42.1
6 (CH2) 33.8
7 (CH2) 17.5
8 (CH) 45.2
9 (C) 34.7
10 (CH) 63.9
11 (CH2) 47.9
12 (CH) 70.1
13 (C) 123.3
14 (CH) 108.5
15 (CH) 143.6
16 (CH) 139.7
17 (C) 173.7
18 (C) 176.2
19 (CH3) 15.3
20 (CH3) 24.6
2a (C) 169.9
2b (CH3) 20.5