Spektraris NMR
ZINC28816558
Common Name: ZINC28816558
Synonyms: ZINC28816558
CAS Registry Number:
InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1
InChIKey: InChIKey=IKGXIBQEEMLURG-DDRMSXOHSA-N
Formula: C27H30O16
Molecular Weight: 610.518571
Exact Mass: 610.153385
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kazuma K., Noda N., Suzuki M. Phytochemistry (2003) 62, 229-37
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) | 158.52 |
| 3 (C) | 135.62 |
| 4 (C) | 179.44 |
| 5 (C) | 162.98 |
| 6 (CH) | 99.95 |
| 7 (C) | 166.01 |
| 8 (CH) | 94.87 |
| 9 (C) | 159.35 |
| 10 (C) | 105.66 |
| 1' (C) | 123.15 |
| 2' (CH) | 117.69 |
| 3' (C) | 145.84 |
| 4' (C) | 149.81 |
| 5' (CH) | 116.06 |
| 6' (CH) | 123.55 |
| 1'' (CH) | 104.69 |
| 2'' (CH) | 75.74 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.42 |
| 5'' (CH) | 77.25 |
| 6'' (CH2) | 68.56 |
| 1''' (CH) | 102.42 |
| 2''' (CH) | 72.12 |
| 3''' (CH) | 72.26 |
| 4''' (CH) | 73.94 |
| 5''' (CH) | 69.71 |
| 6''' (CH3) | 17.87 |
