[(3S,4R,5R)-4-acetoxy-3-(acetoxymethyl)-5-[[(2S,3S,4R,5S,6R)-3,4,5-triacetoxy-6-[4-(5-acetoxy-6,7-dimethoxy-4-oxo-chromen-3-yl)phenoxy]tetrahydropyran-2-yl]methoxy]tetrahydrofuran-3-yl] acetate

[(3S,4R,5R)-4-acetoxy-3-(acetoxymethyl)-5-[[(2S,3S,4R,5S,6R)-3,4,5-triacetoxy-6-[4-(5-acetoxy-6,7-dimethoxy-4-oxo-chromen-3-yl)phenoxy]tetrahydropyran-2-yl]methoxy]tetrahydrofuran-3-yl] acetate

Common Name: [(3S,4R,5R)-4-acetoxy-3-(acetoxymethyl)-5-[[(2S,3S,4R,5S,6R)-3,4,5-triacetoxy-6-[4-(5-acetoxy-6,7-dimethoxy-4-oxo-chromen-3-yl)phenoxy]tetrahydropyran-2-yl]methoxy]tetrahydrofuran-3-yl] acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C42H46O22/c1-19(43)55-17-42(64-25(7)49)18-56-41(39(42)61-24(6)48)54-16-31-35(57-20(2)44)37(59-22(4)46)38(60-23(5)47)40(63-31)62-27-12-10-26(11-13-27)28-15-53-29-14-30(51-8)34(52-9)36(58-21(3)45)32(29)33(28)50/h10-15,31,35,37-41H,16-18H2,1-9H3/t31-,35-,37+,38-,39+,40-,41-,42-/m1/s1

InChIKey: InChIKey=QBNIELHCHILIGB-XWEJCIEOSA-N

Formula: C42H46O22

Molecular Weight: 902.803091

Exact Mass: 902.248073

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Mathias, L., Vieira, I.J.C., Braz-Filho, R., Rodrigues-Filho, E. J Nat Prod (1998) 61, 1158-61

Species:

Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavones; 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) 151.36
3 (C) 125.12
4 (C) 174.47
5 (C) 151
6 (C) 139.98
7 (C) 157.65
8 (CH) 97.99
9 (C) 154.19
10 (C) 112
1' (C) 126.48
2' (CH) 130.52
3' (CH) 116.68
4' (C) 157.14
5' (CH) 116.68
6' (CH) 130.52
1'' (CH) 98.88
2'' (CH) 71.08
3'' (CH) 72.69
4'' (CH) 68.74
5'' (CH) 73.25
6'' (CH2) 66.37
1''' (CH) 105.89
2''' (CH) 76.02
3''' (C) 83.84
4''' (CH2) 72.39
5''' (CH2) 62.84
5a (C) 170.55
5b (CH3) 21.05
6a (CH3) 61.49
7a (CH3) 56.33
2''a (C) 170.19
2''b (CH3) 20.7
3''a (C) 169.7
3''b (CH3) 20.6
4''a (C) 169.43
4''b (CH3) 20.49
2'''a (C) 169.43
2'''b (CH3) 20.49
3'''a (C) 169.3
3'''b (CH3) 20.49
5'''a (C) 168.99
5'''b (CH3) 20.49