Spektraris NMR
Isosophoranone
Common Name: Isosophoranone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H30O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3
InChIKey: InChIKey=ARNVYCOTFWJTBS-UHFFFAOYSA-N
Formula: C26H30O6
Molecular Weight: 438.513786
Exact Mass: 438.204239
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Komatsu, M., Yokoe, I., Shirataki, Y. Chem Pharm Bull (1981) 29, 532-8
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavanones; 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 (CH2) | 70.8 |
| 3 (CH) | 44.7 |
| 4 (C) | 198.1 |
| 5 (C) | 161.1 |
| 6 (C) | 108 |
| 7 (C) | 164.6 |
| 8 (CH) | 94.5 |
| 9 (C) | 161.4 |
| 10 (C) | 102.3 |
| 1' (C) | 121.4 |
| 2' (C) | 156.4 |
| 3' (C) | 119.1 |
| 4' (C) | 157.9 |
| 5' (CH) | 111.4 |
| 6' (CH) | 127.3 |
| 6a (CH2) | 20.7 |
| 6b (CH) | 123 |
| 6c (C) | 130.5 |
| 6d (CH3) | 17.6 |
| 6e (CH3) | 25.4 |
| 2'a (CH3) | 61.7 |
| 3'a (CH2) | 20.7 |
| 3'b (CH) | 123.2 |
| 3'c (C) | 130.8 |
| 3'd (CH3) | 17.4 |
| 3'e (CH3) | 25.4 |
