Spektraris NMR
(2S,3S)-2,3-Bis(4-methoxy-1,3-benzodioxole-6-ylmethyl)-1,4-butanediol 1-acetate
Common Name: (2S,3S)-2,3-Bis(4-methoxy-1,3-benzodioxole-6-ylmethyl)-1,4-butanediol 1-acetate
Synonyms: (2S,3S)-2,3-Bis(4-methoxy-1,3-benzodioxole-6-ylmethyl)-1,4-butanediol 1-acetate
CAS Registry Number:
InChI: InChI=1S/C24H28O9/c1-14(26)29-11-18(5-16-7-20(28-3)24-22(9-16)31-13-33-24)17(10-25)4-15-6-19(27-2)23-21(8-15)30-12-32-23/h6-9,17-18,25H,4-5,10-13H2,1-3H3/t17-,18-/m1/s1
InChIKey: InChIKey=IJISVGYVFGPMGF-QZTJIDSGSA-N
Formula: C24H28O9
Molecular Weight: 460.474647
Exact Mass: 460.173332
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) | 134.5 |
| 2 (CH) | 102.9 |
| 3 (C) | 148.8 |
| 4 (C) | 133.4 |
| 5 (C) | 143.4 |
| 6 (CH) | 108.1 |
| 7 (CH2) | 35.5 |
| 8 (CH) | 39.9 |
| 9 (CH2) | 64.6 |
| 1' (C) | 134.9 |
| 2' (CH) | 102.9 |
| 3' (C) | 148.8 |
| 4' (C) | 133.4 |
| 5' (C) | 143.4 |
| 6' (CH) | 108.1 |
| 7' (CH2) | 35.2 |
| 8' (CH) | 43.1 |
| 9' (CH2) | 62.4 |
| 3a (CH2) | 101.3 |
| 5a (CH3) | 56.5 |
| 9a (C) | 171 |
| 9b (CH3) | 21 |
| 3'a (CH2) | 101.3 |
| 5'a (CH3) | 56.5 |
