Spektraris NMR
Isosilybin A
Common Name: Isosilybin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
InChIKey: InChIKey=FDQAOULAVFHKBX-HKTJVKLFSA-N
Formula: C25H22O10
Molecular Weight: 482.437143
Exact Mass: 482.121297
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Lee, D.Y., Liu, Y. J Nat Prod (2003) 66, 1171-4
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavononols; 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) | 83.448 |
| 3 (CH) | 72.504 |
| 4 (C) | 197.41 |
| 5 (C) | 164.332 |
| 6 (CH) | 95.446 |
| 7 (C) | 167.187 |
| 8 (CH) | 96.499 |
| 9 (C) | 163.401 |
| 10 (C) | 100.88 |
| 1' (C) | 130.645 |
| 2' (CH) | 116.846 |
| 3' (C) | 144.764 |
| 4' (C) | 143.68 |
| 5' (CH) | 116.678 |
| 6' (CH) | 121.089 |
| 7' (CH) | 76.595 |
| 8' (CH) | 78.854 |
| 9' (CH2) | 61.208 |
| 1'' (C) | 128.508 |
| 2'' (CH) | 111.29 |
| 3'' (C) | 147.847 |
| 4'' (C) | 147.374 |
| 5'' (CH) | 115.136 |
| 6'' (CH) | 120.921 |
| 3''a (CH3) | 55.698 |
