(2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,4,5-trimethoxybenzyl)-1,4-butanediol 1,4-diacetate

(2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,4,5-trimethoxybenzyl)-1,4-butanediol 1,4-diacetate

Common Name: (2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,4,5-trimethoxybenzyl)-1,4-butanediol 1,4-diacetate

Synonyms: (2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,4,5-trimethoxybenzyl)-1,4-butanediol 1,4-diacetate

CAS Registry Number:

InChI: InChI=1S/C27H34O10/c1-16(28)34-13-20(7-18-9-22(30-3)26(33-6)23(10-18)31-4)21(14-35-17(2)29)8-19-11-24(32-5)27-25(12-19)36-15-37-27/h9-12,20-21H,7-8,13-15H2,1-6H3/t20-,21-/m1/s1

InChIKey: InChIKey=GDCMUMBNRKFFLI-NHCUHLMSSA-N

Formula: C27H34O10

Molecular Weight: 518.553904

Exact Mass: 518.215197

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Li, N., Wu, J.L., Sakai, J., Ando, M. J Nat Prod (2003) 66, 1421-6

Species:

Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutanes; 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) 134.1
2 (CH) 102.8
3 (C) 148.9
4 (C) 133.5
5 (C) 143.4
6 (CH) 108.2
7 (CH2) 35.4
8 (CH) 39.5
9 (CH2) 64.3
1' (C) 135.3
2' (CH) 105.7
3' (C) 153.1
4' (C) 136.4
5' (C) 153.1
6' (CH) 105.7
7' (CH2) 35.7
8' (CH) 39.8
9' (CH2) 64.2
3a (CH2) 101.3
5a (CH3) 56.6
9a (C) 170.9
9b (CH3) 21
3'a (CH3) 56
4'a (CH3) 60.8
5'a (CH3) 56
9'a (C) 170.9
9'b (CH3) 21