Spektraris NMR
5-[(2E,5Z)-7-Hydroxy-3,7-dimethyl-2,5-octadienoxy]psoralene
![5-[(2E,5Z)-7-Hydroxy-3,7-dimethyl-2,5-octadienoxy]psoralene](/nmr/static/nmr/svg/18595.svg)
Common Name: 5-[(2E,5Z)-7-Hydroxy-3,7-dimethyl-2,5-octadienoxy]psoralene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-15-6-7-19(22)26-18(15)13-17-16(20)9-12-24-17/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4-,14-8+
InChIKey: InChIKey=WIEGIEBFVOUTDV-BQIUDISKSA-N
Formula: C21H22O5
Molecular Weight: 354.397175
Exact Mass: 354.146724
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wu, S.B., Zhao, Y., Fan, H., Hu, Y.H., Hamann, M.T., Peng, J.N., Starks, C.M., O'Neil-Johnson, M., Hu, J.F. Planta Med (2008) 74, 1812-7
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) | 161.2 |
| 3 (CH) | 112.6 |
| 4 (CH) | 139.5 |
| 5 (C) | 148.9 |
| 6 (C) | 114.1 |
| 7 (C) | 158.1 |
| 8 (CH) | 94.2 |
| 9 (C) | 152.6 |
| 10 (C) | 107.5 |
| 2' (CH) | 144.9 |
| 3' (CH) | 105 |
| 5a (CH2) | 69.7 |
| 5b (CH) | 119.1 |
| 5c (C) | 142.6 |
| 5d (CH2) | 37.4 |
| 5e (CH) | 126.9 |
| 5f (CH) | 138.7 |
| 5g (C) | 71.8 |
| 5h (CH3) | 31.2 |
| 5ca (CH3) | 17.1 |
| 5ga (CH3) | 31.2 |
