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槲皮素3-O-(6''-O-丙二酰)-β-D-葡萄糖苷 | 96862-01-0

槲皮素3-O-(6''-O-丙二酰)-β-D-葡萄糖苷结构式图片|96862-01-0结构式图片
槲皮素3-O-(6''-O-丙二酰)-β-D-葡萄糖苷
Quercetin 3-O-(6''-O-malonyl)-β-D-glucoside
96862-01-0
C24H22O15
550.422488689423
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:槲皮素3-O-(6''-O-丙二酰)-β-D-葡萄糖苷结构式
329751366
简介
Quercetin 3-O-(6''-O-malonyl)-β-D-glucoside 是天然的黄酮醇苷,具有抗氧化活性。
名称和标识符
MDL MFCD20527305
InChIKey NBQPHANHNTWDML-UJKBSQBPSA-N
Inchi 1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
SMILES O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C(=O)C2C(=CC(=CC=2OC=1C1C=CC(O)=C(O)C=1)O)O
别名信息
- 中文别名 -
  • 槲皮素-3-O-(6”-O-丙二酰基)-β-D-吡喃葡萄糖苷
- 英文别名 -
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
  • quercitin 3-O-β-D-6''-malonoglucoside
  • Quercetin 3-O-malonylglucoside
  • Quercetin 3-o-beta-D-(6''-o-malonyl)-glucoside
  • Quercetin-3-O-(6''-malonylglucoside)
  • 665V8QQD5I
  • MEGxp0_000167
  • Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
  • Quercetin 3-O-(6''-o-malonyl)-beta-D-glucoside
  • Quercetin 3-O-(6''-malonylglucoside)
  • Quercetin malonylglucosid
  • Quercetin 3-O-(6-o-malonyl)-beta-D-glucoside
  • Isoquercitrin 6''-malonate
  • Quercetin-3-(6''-malonyl)-Glucoside
  • MC
  • 3-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one (ACI)
  • D
  • 4H-1-Benzopyran-4-one, 3-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- (9CI)
  • Luteolin 7-O-(6′′-O-malonyl)-β-D-glucopyranoside
  • Quercetin 3-O-(6-O-malonyl)-β-D-glucoside
  • Quercetin 3-O-(6′′-malonylglucoside)
  • Quercetin 3-O-(6′′-O-malonyl)-β-D-glucoside
  • Quercetin 3-O-(6′′-O-malonyl)glucoside
  • Quercetin malonylglucoside
  • Quercetin-3-O-(6-O-malonyl-β-D-glucopyranoside
  • Quercetin-3-O-6′-malonyl-glucoside
  • Quercetin-3-O-β-D-glucoside-6"-O-malonate
  • Quercetin 3-O-(6''-O-malonyl)-β-D-glucoside
  • Flavonol base + 4O, O-MalonylHex
  • 6''-O-Malonylisoquercitrin
  • Quercetin 3-O-(6'-malonyl-glucoside)
  • Quercetin 3-(6''-malonyl-glucoside)
  • PD164945
  • UNII-665V8QQD5I
  • AKOS040734010
  • CHEBI:32080
  • QUERCETIN 3-O-(6''-O-MALONYL)-.BETA.-D-GLUCOSIDE
  • A-D-glucoside
  • Quercetin 3-(6''-malonylglucoside)
  • MS-30066
  • 3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid
  • DTXSID20914276
  • 4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-
  • Quercetin 3-O-(6'-O-malonyl)-beta-D-glucoside, >=85% (HPLC)
  • 96862-01-0
  • HY-N9397
  • Quercetin 3-?O-?(6''-?O-?Malonyl)?-?b-?D-?glucoside
  • 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
  • QUERCETIN 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE
  • AC1NQZKQ
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(carboxyacetyl)hexopyranoside
  • 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
  • E88712
  • Quercetin 3-O-(6''-O-malonyl)-
  • MolPort-001-740-345
  • Q27114775
  • Quercetin 3-O-(6-O-malonyl)-b-D-glucoside
  • PD164944
  • QUERCETIN 3-O-(6-O-MALONYL)-.BETA.-D-GLUCOSIDE
  • CS-0159691
  • 4H-1-Benzopyran-4-one, 3-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
  • Quercetin 3-O-(6''-O-malonyl)-beta-D-glucoside
  • Quercetin 3-(6''-malonylgalactoside)
物化性质
实验特性
沸点 957.2±65.0 °C at 760 mmHg
蒸气压 0.0±0.3 mmHg at 25°C
闪点 325.5±27.8 °C
密度 1.9±0.1 g/cm3
计算特性
精确分子量 550.09586999 g/mol
氢键供体数量 8
氢键受体数量 15
可旋转化学键数量 8
同位素质量 550.09586999 g/mol
重原子数量 39
复杂度 967
同位素原子数量 0
确定原子立构中心数量 5
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 0.1
拓扑分子极性表面积 250
分子量 550.4
合成路线

合成路线:1 步

反应条件:
参考文献:
A Two-Step Efficient Chemo-enzymic Synthesis of Flavonoid Glycoside Malonates
Riva, Sergio; Danieli, Bruno; Luisetti, Monica, Journal of Natural Products, 1996, 59(6), 618-621

合成路线:1 步

反应条件:
参考文献:
Chemo-enzymic synthesis of 6"-O-(3-arylprop-2-enoyl) derivatives of the flavonol glucoside isoquercitrin
Danieli, Bruno; Bertario, Andrea; Carrea, Giacomo; Redigolo, Barbara; Secundo, Francesco; et al, Helvetica Chimica Acta, 1993, 76(8), 2981-91

合成路线:1 步

反应条件:
参考文献:
Glycosylation and malonylation of quercetin, epicatechin, and catechin by cultured plant cells
Shimoda, Kei; Otsuka, Takanao; Morimoto, Yoko; Hamada, Hatsuyuki; Hamada, Hiroki, Chemistry Letters, 2007, 36(10), 1292-1293
相关文献
专业数据库参考
PubChemId 329751366
参考资料
Reaxys RN
Beilstein 6625918
化合物详情(旧版)

物理化学性质

沸点:957.2°C at 760 mmHg
闪点:325.5°C
密度:1.86g/cm3
蒸汽压:0mmHg at 25°C
折射率:1.764

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