Spektraris NMR
5-methoxy-3-(3-methyl-2,3-dihydroxybutyl)psoralen
Common Name: 5-methoxy-3-(3-methyl-2,3-dihydroxybutyl)psoralen
Synonyms: 5-methoxy-3-(3-methyl-2,3-dihydroxybutyl)psoralen
CAS Registry Number:
InChI: InChI=1S/C17H18O6/c1-17(2,20)14(18)7-9-6-11-13(23-16(9)19)8-12-10(4-5-22-12)15(11)21-3/h4-6,8,14,18,20H,7H2,1-3H3
InChIKey: InChIKey=DAVFRMKSTZLULF-UHFFFAOYSA-N
Formula: C17H18O6
Molecular Weight: 318.321873
Exact Mass: 318.110338
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Franke K., Porzel A., Masaoud M., Adam G., Schmidt J. Phytochemistry (2001) 56, 611-21
Species:
Notes: Family : Chromans, Type : Coumarins, Group : Furocoumarins; 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 |
|---|---|
| 2 (C) | 163.4 |
| 3 (C) | 122.6 |
| 4 (CH) | 137.1 |
| 5 (C) | 149 |
| 6 (C) | 112.7 |
| 7 (C) | 157.8 |
| 8 (CH) | 93.5 |
| 2' (CH) | 144.7 |
| 3' (CH) | 105 |
| 3a (CH2) | 34.2 |
| 3b (CH) | 77.3 |
| 3c (C) | 72.9 |
| 3d (CH3) | 26.2 |
| 3ac (CH3) | 23.9 |
| 4a (C) | 106.8 |
| 5a (CH3) | 60 |
| 8a (C) | 151.8 |
