Spektraris NMR
5,7-dihydroxy-3-[4-(methylsulfonyl)phenyl]-4H-chromen-4-one
![5,7-dihydroxy-3-[4-(methylsulfonyl)phenyl]-4H-chromen-4-one](/nmr/static/nmr/svg/12189.svg)
Common Name: 5,7-dihydroxy-3-[4-(methylsulfonyl)phenyl]-4H-chromen-4-one
Synonyms: 5,7-dihydroxy-3-[4-(methylsulfonyl)phenyl]-4H-chromen-4-one
CAS Registry Number:
InChI: InChI=1S/C16H12O6S/c1-23(20,21)11-4-2-9(3-5-11)12-8-22-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
InChIKey: InChIKey=DDFCEYIXUUXGPO-UHFFFAOYSA-N
Formula: C16H12O6S1
Molecular Weight: 332.329578
Exact Mass: 332.035459
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Pelter, A., Ward, R.S., Bass, R.J. J Chem Soc, Perkin Trans 1 (1978) 0, 666-8
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavones; 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 (CH) | 155.4 |
| 3 (C) | 122.9 |
| 4 (C) | 181 |
| 5 (C) | 163.9 |
| 6 (CH) | 100.1 |
| 7 (C) | 165.3 |
| 8 (CH) | 94.7 |
| 9 (C) | 159 |
| 10 (C) | 106 |
| 1' (C) | 131.3 |
| 2' (CH) | 131.6 |
| 3' (CH) | 122.9 |
| 4' (C) | 150.4 |
| 5' (CH) | 122.9 |
| 6' (CH) | 131.6 |
| 4'a (CH3) | 37.7 |
