Spektraris NMR
(2S)-2alpha-(1,3-Benzodioxole-5-yl)-3beta-(acetoxymethyl)-4beta-(1,3-benzodioxole-5-ylmethyl)tetrahydrofuran
Common Name: (2S)-2alpha-(1,3-Benzodioxole-5-yl)-3beta-(acetoxymethyl)-4beta-(1,3-benzodioxole-5-ylmethyl)tetrahydrofuran
Synonyms: (2S)-2alpha-(1,3-Benzodioxole-5-yl)-3beta-(acetoxymethyl)-4beta-(1,3-benzodioxole-5-ylmethyl)tetrahydrofuran
CAS Registry Number:
InChI: InChI=1S/C22H22O7/c1-13(23)24-10-17-16(6-14-2-4-18-20(7-14)28-11-26-18)9-25-22(17)15-3-5-19-21(8-15)29-12-27-19/h2-5,7-8,16-17,22H,6,9-12H2,1H3/t16-,17-,22+/m0/s1
InChIKey: InChIKey=YXTPTAIGIJPTGR-PNLZDCPESA-N
Formula: C22H22O7
Molecular Weight: 398.406721
Exact Mass: 398.136553
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kuroyanagi, M., Ikeda, R., Gao, H.Y., Muto, N., Otaki, K., Sano, T., Kawahara, N., Nakane, T. Chem Pharm Bull (2008) 56, 60-3
Species:
Notes: Family : Lignans, Type : Lignans, Group : 7-9-Monoepoxylignans; 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) | 133.6 |
| 2 (CH) | 108.8 |
| 3 (C) | 147.7 |
| 4 (C) | 145.9 |
| 5 (CH) | 108.2 |
| 6 (CH) | 121.4 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 42.3 |
| 9 (CH2) | 72.6 |
| 1' (C) | 136.4 |
| 2' (CH) | 106.1 |
| 3' (C) | 147.8 |
| 4' (C) | 146.9 |
| 5' (CH) | 108 |
| 6' (CH) | 119.1 |
| 7' (CH) | 83 |
| 8' (CH) | 49.1 |
| 9' (CH2) | 62.5 |
| 3a (CH2) | 100.9 |
| 3'a (CH2) | 100.9 |
| 9'a (C) | 170.9 |
| 9'b (CH3) | 20.8 |
