Spektraris NMR
5-[(2,5)-Epoxy-3-hydroxy-3,7-dimethyl-6-octenoxy]psoralene
![5-[(2,5)-Epoxy-3-hydroxy-3,7-dimethyl-6-octenoxy]psoralene](/nmr/static/nmr/svg/18596.svg)
Common Name: 5-[(2,5)-Epoxy-3-hydroxy-3,7-dimethyl-6-octenoxy]psoralene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H22O6/c1-12(2)8-13-10-21(3,23)18(26-13)11-25-20-14-4-5-19(22)27-17(14)9-16-15(20)6-7-24-16/h4-9,13,18,23H,10-11H2,1-3H3/t13-,18-,21+/m1/s1
InChIKey: InChIKey=XWOZATSJNDACGI-GIWSNZPPSA-N
Formula: C21H22O6
Molecular Weight: 370.39658
Exact Mass: 370.141638
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) | 112.7 |
| 4 (CH) | 139.5 |
| 5 (C) | 148.6 |
| 6 (C) | 114.1 |
| 7 (C) | 158 |
| 8 (CH) | 94.6 |
| 9 (C) | 152.5 |
| 10 (C) | 107.3 |
| 2' (CH) | 145.1 |
| 3' (CH) | 104.8 |
| 5a (CH2) | 72.8 |
| 5b (CH) | 83.4 |
| 5c (C) | 78.6 |
| 5d (CH2) | 47.9 |
| 5e (CH) | 74.3 |
| 5f (CH) | 126.1 |
| 5g (C) | 136.4 |
| 5h (CH3) | 25.8 |
| 5ca (CH3) | 22.2 |
| 5ga (CH3) | 18.1 |
