7-O-β-D-Glucuronopyranosyl-4'-O-[2'-p-Ecoumaroyl-O-β-D-glucuronopyranosyl (1-->2)-O-β-D-glucuronopyranoside]apigenin

7-O-β-D-Glucuronopyranosyl-4'-O-[2'-p-Ecoumaroyl-O-β-D-glucuronopyranosyl (1-->2)-O-β-D-glucuronopyranoside]apigenin

Common Name: 7-O-β-D-Glucuronopyranosyl-4'-O-[2'-p-Ecoumaroyl-O-β-D-glucuronopyranosyl (1-->2)-O-β-D-glucuronopyranoside]apigenin

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,40+,41+,42-/m0/s1

InChIKey: InChIKey=KZBJNNPIVYBZOA-LCIITMGDSA-N

Formula: C42H40O25

Molecular Weight: 944.753661

Exact Mass: 944.185867

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Stochmal, A., Simonet, A.M., Macias, F.A., Oliveira, M.A., Abreu, J.M., Nash, R., Oleszek, W. Phytochemistry (2001) 57, 1223-6

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) 166
3 (CH) 105
4 (C) 184
5 (C) 162.8
6 (CH) 101.2
7 (C) 164.5
8 (CH) 95.9
9 (C) 158.9
10 (C) 107.3
1' (C) 125.8
2' (CH) 129.3
3' (CH) 117.9
4' (C) 161.4
5' (CH) 117.9
6' (CH) 129.3
1'' (CH) 99.4
2'' (CH) 82.9
3'' (CH) 76.5
4'' (CH) 72.9
5'' (CH) 76.1
6'' (C) 172.6
1''' (CH) 102.3
2''' (CH) 75.2
3''' (CH) 75.9
4''' (CH) 73.4
5''' (CH) 76.2
6''' (C) 172.6
1'''' (C) 168.7
2'''' (CH) 115.4
3'''' (CH) 146.7
4'''' (C) 127.3
5'''' (CH) 131.2
6'''' (CH) 116.7
7'''' (C) 161.2
8'''' (CH) 116.7
9'''' (CH) 131.2
1''''' (CH) 101.3
2''''' (CH) 74.4
3''''' (CH) 77.3
4''''' (CH) 73
5''''' (CH) 76.7
6''''' (C) 172.8