(4alpha)-3,3aalpha,4,5-Tetrahydro-2-phenyl-5alpha-(3,4,5-trimethoxyphenyl)-2H-[1,3]benzodioxolo[5,6-g]indazole-4-carboxylic acid methyl ester

(4alpha)-3,3aalpha,4,5-Tetrahydro-2-phenyl-5alpha-(3,4,5-trimethoxyphenyl)-2H-[1,3]benzodioxolo[5,6-g]indazole-4-carboxylic acid methyl ester

Common Name: (4alpha)-3,3aalpha,4,5-Tetrahydro-2-phenyl-5alpha-(3,4,5-trimethoxyphenyl)-2H-[1,3]benzodioxolo[5,6-g]indazole-4-carboxylic acid methyl ester

Synonyms: (4alpha)-3,3aalpha,4,5-Tetrahydro-2-phenyl-5alpha-(3,4,5-trimethoxyphenyl)-2H-[1,3]benzodioxolo[5,6-g]indazole-4-carboxylic acid methyl ester

CAS Registry Number:

InChI: InChI=1S/C29H28N2O7/c1-33-23-10-16(11-24(34-2)28(23)35-3)25-18-12-21-22(38-15-37-21)13-19(18)27-20(26(25)29(32)36-4)14-31(30-27)17-8-6-5-7-9-17/h5-13,20,25-26H,14-15H2,1-4H3/t20-,25+,26-/m0/s1

InChIKey: InChIKey=GWUURNVOIPNWAW-LZYPDUGYSA-N

Formula: C29H28N2O7

Molecular Weight: 516.543003

Exact Mass: 516.189651

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Castro, M.A., Miguel del Corral, M., Lopez-Vazquez, L., Garcia, P.A., San Feliciano, A. Magn Reson Chem (1985) 23, 389

Species:

Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 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) 122.5
2 (C) 133.5
3 (CH) 109.2
4 (C) 149.3
5 (C) 146.6
6 (CH) 103.1
7 (C) 149.3
8 (CH) 40.6
9 (CH2) 55.1
1' (C) 135.7
2' (CH) 107.1
3' (C) 153.1
4' (C) 137.9
5' (C) 153.1
6' (CH) 107.1
7' (CH) 48
8' (CH) 50.5
9' (C) 171.9
4a (CH2) 101.5
9a (C) 146
9b (CH) 113.5
9c (CH) 129.1
9d (CH) 119.6
9e (CH) 129.1
9f (CH) 113.5
3'a (CH3) 56.3
4'a (CH3) 60.8
5'a (CH3) 56.3
9'a (CH3) 51.6