Spektraris NMR
(2S,3S)-1-(7-Methoxy-1,3-benzodioxole-5-yl)4-(1,3-benzodioxole-5-yl)butane-2,3-bismethanol
Common Name: (2S,3S)-1-(7-Methoxy-1,3-benzodioxole-5-yl)4-(1,3-benzodioxole-5-yl)butane-2,3-bismethanol
Synonyms: (2S,3S)-1-(7-Methoxy-1,3-benzodioxole-5-yl)4-(1,3-benzodioxole-5-yl)butane-2,3-bismethanol
CAS Registry Number:
InChI: InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3/t15-,16-/m1/s1
InChIKey: InChIKey=IUWDYVPWRWCWQD-HZPDHXFCSA-N
Formula: C21H24O7
Molecular Weight: 388.411866
Exact Mass: 388.152203
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) | 135.1 |
| 2 (CH) | 103 |
| 3 (C) | 148.8 |
| 4 (C) | 133.4 |
| 5 (C) | 143.4 |
| 6 (CH) | 108.2 |
| 7 (CH2) | 35.9 |
| 8 (CH) | 44.1 |
| 9 (CH2) | 60.5 |
| 1' (C) | 134.2 |
| 2' (CH) | 109.3 |
| 3' (C) | 147.6 |
| 4' (C) | 145.8 |
| 5' (CH) | 108.1 |
| 6' (CH) | 121.8 |
| 7' (CH2) | 36.3 |
| 8' (CH) | 44.1 |
| 9' (CH2) | 60.5 |
| 3a (CH2) | 100.8 |
| 5a (CH3) | 56.6 |
| 3'a (CH2) | 101.2 |
