Spektraris NMR
Hydrohydroxyisocalanone
Common Name: Hydrohydroxyisocalanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H22O6/c1-27(2,31)19-13-18-24(30)22(23(29)16-11-7-4-8-12-16)26-21(25(18)32-19)17(14-20(28)33-26)15-9-5-3-6-10-15/h3-12,14,19,30-31H,13H2,1-2H3
InChIKey: InChIKey=FFHUWYYRYZRADN-UHFFFAOYSA-N
Formula: C27H22O6
Molecular Weight: 442.460995
Exact Mass: 442.141638
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cao S.G., Sim K.Y., Goh S.H. Heterocycles (1997) 45, 2045
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) | 158.2 |
| 3 (CH) | 111.9 |
| 4 (C) | 154.2 |
| 5 (C) | 162.1 |
| 6 (C) | 110 |
| 7 (C) | 161.6 |
| 8 (C) | 104.8 |
| 9 (C) | 156.4 |
| 10 (C) | 98.9 |
| 1' (C) | 137.9 |
| 2' (CH) | 127.6 |
| 3' (CH) | 128.9 |
| 4' (CH) | 127.9 |
| 5' (CH) | 128.9 |
| 6' (CH) | 127.6 |
| 6a (CH2) | 26.9 |
| 6b (CH) | 92.8 |
| 6c (C) | 71.6 |
| 6d (CH3) | 23.1 |
| 6ca (CH3) | 24.9 |
| 8a (C) | 198.9 |
| 8b (C) | 140.3 |
| 8c (CH) | 128.2 |
| 8d (CH) | 128.2 |
| 8e (CH) | 132.4 |
| 8f (CH) | 128.2 |
| 8g (CH) | 128.2 |
