Spektraris NMR
Isocalanone
Common Name: Isocalanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H20O5/c1-27(2)14-13-18-25-21(19(15-20(28)31-25)16-9-5-3-6-10-16)24(30)22(26(18)32-27)23(29)17-11-7-4-8-12-17/h3-15,30H,1-2H3
InChIKey: InChIKey=FAZVFXHNTSBJBV-UHFFFAOYSA-N
Formula: C27H20O5
Molecular Weight: 424.445709
Exact Mass: 424.131074
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cao S.G., Chong K.L., Vittal J.J., Sim K.Y., Goh S.H. Nat Prod Lett (1997) 0, 233
Species:
Notes: Family : Flavonoids, Type : Neoflavonoids; 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) | 159.6 |
| 3 (CH) | 112.7 |
| 4 (C) | 156.1 |
| 5 (C) | 162.2 |
| 6 (C) | 107.1 |
| 7 (C) | 154.9 |
| 8 (C) | 101.6 |
| 9 (C) | 157.3 |
| 10 (C) | 102 |
| 1' (C) | 139 |
| 2' (CH) | 127.3 |
| 3' (CH) | 127.6 |
| 4' (CH) | 128.5 |
| 5' (CH) | 127.6 |
| 6' (CH) | 127.3 |
| 6a (C) | 200.4 |
| 6b (C) | 141.4 |
| 6c (CH) | 127.8 |
| 6d (CH) | 127.9 |
| 6e (CH) | 131.2 |
| 6f (CH) | 127.9 |
| 6g (CH) | 127.8 |
| 8a (CH) | 114.9 |
| 8b (CH) | 126.9 |
| 8c (C) | 79.5 |
| 8d (CH3) | 27.9 |
| 8ca (CH3) | 27.9 |
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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.