Spektraris NMR
CHEMBL449682
Common Name: CHEMBL449682
Synonyms: CHEMBL449682
CAS Registry Number:
InChI: InChI=1S/C27H22O15/c28-8-18-21(35)23(37)27(41-18)42-25-22(36)19-16(39-24(25)9-1-2-12(30)13(31)3-9)6-11(29)7-17(19)40-26(38)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21-,23+,27-/m0/s1
InChIKey: InChIKey=LFQZCBSAAFCIGV-GABSKDJNSA-N
Formula: C27H22O15
Molecular Weight: 586.45564
Exact Mass: 586.09587
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Torres-Mendoza, D., Gonzalez, J., Ortega-Barria, E., Heller, M.V., Capson, T.L., McPhail, K., Gerwick, W.H., Cubilla-Rios, L. J Nat Prod (2006) 69, 826-8
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 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) | 159.8 |
| 3 (C) | 134.9 |
| 4 (C) | 179.8 |
| 5 (C) | 163.1 |
| 6 (CH) | 100 |
| 7 (C) | 166.3 |
| 8 (CH) | 94.9 |
| 9 (C) | 158.6 |
| 10 (C) | 105.7 |
| 1' (C) | 123 |
| 2' (CH) | 123.2 |
| 3' (CH) | 116.5 |
| 4' (C) | 149.8 |
| 5' (C) | 146.3 |
| 6' (CH) | 117.6 |
| 1'' (CH) | 109.6 |
| 2'' (CH) | 79.2 |
| 3'' (CH) | 83.7 |
| 4'' (CH) | 84.6 |
| 5'' (CH2) | 64.6 |
| 1''' (C) | 168.1 |
| 2''' (C) | 121.1 |
| 3''' (CH) | 110.3 |
| 4''' (C) | 146.4 |
| 5''' (C) | 140 |
| 6''' (C) | 146.4 |
| 7''' (CH) | 110.3 |
