Spektraris NMR
Isoscutellarein 7-O-(6'''-O-acetyl)-b-allopyranosyl(1'''-->2'')-b-glucopyranoside
Common Name: Isoscutellarein 7-O-(6'''-O-acetyl)-b-allopyranosyl(1'''-->2'')-b-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H32O18/c1-9(31)42-8-15-18(35)20(37)23(40)28(45-15)47-27-21(38)17(34)14(7-30)44-29(27)46-26-22(39)19(36)16-12(33)6-13(43-25(16)24(26)41)10-2-4-11(32)5-3-10/h2-6,14-15,17-18,20-21,23,27-30,32,34-41H,7-8H2,1H3/t14-,15-,17-,18-,20-,21+,23-,27-,28+,29+/m1/s1
InChIKey: InChIKey=PBRBMSAOQXTZGZ-BSKRHJEJSA-N
Formula: C29H32O18
Molecular Weight: 668.554734
Exact Mass: 668.158864
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Albach, D.C., Grayer, R.J., Jensen, S.R., Ozgokce, F., Veitch, N.C. Phytochemistry (2003) 64, 1295-301
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavones; 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) | 164 |
| 3 (CH) | 102.6 |
| 4 (C) | 182.2 |
| 5 (C) | 152.1 |
| 6 (C) | 99.5 |
| 7 (C) | 150.4 |
| 8 (C) | 127.5 |
| 9 (C) | 143.7 |
| 10 (C) | 105.6 |
| 1' (C) | 121.1 |
| 2' (CH) | 128.5 |
| 3' (CH) | 115.9 |
| 4' (C) | 161.3 |
| 5' (CH) | 115.9 |
| 6' (CH) | 128.5 |
| 1'' (CH) | 100.2 |
| 2'' (CH) | 82.5 |
| 3'' (CH) | 75.5 |
| 4'' (CH) | 69.3 |
| 5'' (CH) | 77.1 |
| 6'' (CH2) | 60.5 |
| 1''' (CH) | 102.5 |
| 2''' (CH) | 71.4 |
| 3''' (CH) | 70.7 |
| 4''' (CH) | 66.8 |
| 5''' (CH) | 71.5 |
| 6''' (CH2) | 63.5 |
| 6'''a (C) | 170.1 |
| 6'''b (CH3) | 20.3 |
