Spektraris NMR
Melisimplexin
Common Name: Melisimplexin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3
InChIKey: InChIKey=ATKXYPOHHYVHEQ-UHFFFAOYSA-N
Formula: C20H18O8
Molecular Weight: 386.352891
Exact Mass: 386.100168
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Calvert, D.J., Cambie, R.C., Davis, B.R. Org Magn Reson (1979) 12, 583-6
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 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) | 151.2 |
| 3 (C) | 139.9 |
| 4 (C) | 171.9 |
| 5 (C) | 151.8 |
| 6 (C) | 138.5 |
| 7 (C) | 152.2 |
| 8 (CH) | 97 |
| 9 (C) | 157.4 |
| 10 (C) | 112.1 |
| 1' (C) | 123.9 |
| 2' (CH) | 107.8 |
| 3' (C) | 148.5 |
| 4' (C) | 149 |
| 5' (CH) | 108.4 |
| 6' (CH) | 123 |
| 3a (CH3) | 60.9 |
| 5a (CH3) | 59.2 |
| 6a (CH3) | 56.4 |
| 7a (CH3) | 61.8 |
| 3'a (CH2) | 101.7 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.