Spektraris NMR
(2S,3S)-1,4-Bis(1,3-benzodioxole-5-yl)-2,3-dimethyl-1,4-butanedione
Common Name: (2S,3S)-1,4-Bis(1,3-benzodioxole-5-yl)-2,3-dimethyl-1,4-butanedione
Synonyms: (2S,3S)-1,4-Bis(1,3-benzodioxole-5-yl)-2,3-dimethyl-1,4-butanedione
CAS Registry Number:
InChI: InChI=1S/C20H18O6/c1-11(19(21)13-3-5-15-17(7-13)25-9-23-15)12(2)20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKey: InChIKey=GOQCVHOZONDOOT-RYUDHWBXSA-N
Formula: C20H18O6
Molecular Weight: 354.354081
Exact Mass: 354.110338
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rezende K.R., Kato M.J. Phytochemistry (2002) 61, 427-32
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) | 130.7 |
| 2 (CH) | 108.3 |
| 3 (C) | 148.1 |
| 4 (C) | 151.6 |
| 5 (CH) | 107.9 |
| 6 (CH) | 124.6 |
| 7 (C) | 202.3 |
| 8 (CH) | 43.4 |
| 9 (CH3) | 15.8 |
| 1' (C) | 130.7 |
| 2' (CH) | 108.3 |
| 3' (C) | 148.1 |
| 4' (C) | 151.6 |
| 5' (CH) | 107.9 |
| 6' (CH) | 124.6 |
| 7' (C) | 202.3 |
| 8' (CH) | 43.4 |
| 9' (CH3) | 15.8 |
| 3a (CH2) | 101.7 |
| 3'a (CH2) | 101.7 |
