| 725223-64-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• CAS: 725223-64-3
• 化学式: C₄₉H₄₃O₂₀
• 分子量: 951.868
• InChiKey: KIRBPGMHGPWCPX-ZKXXPUDCSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  4.71
• 重原子数：
  69.0
• 可旋转键数：
  11.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  315.51
• 氢给体数：
  11.0
• 氢受体数：
  19.0

反应信息

• 作为产物：
  描述：

  8-vinyl-(-)-epicatechin 、 malvidin 3-O-(6''-coumaroyl)glucoside 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Establishment of the Chemical Equilibria of Different Types of Pyranoanthocyanins in Aqueous Solutions: Evidence for the Formation of Aggregation in Pyranomalvidin-3-O-coumaroylglucoside-(+)-catechin

  摘要：

  The chemical equilibria of the pyranomalvidin-3-glucosides linked to (+)-catechin, (-)-epicatechin, and catechol moieties (and the respective coumaroylglucoside Compounds) were established by means of UV-vis spectroscopy. The conjugated double bonds among pyranic rings C and D provide a higher electronic delocalization that prevents the nucleophilic attack of water at position 2. Consequently, besides flavylium cation (AH(+)), the bases A, A(-), and A(2-) have been identified by increasing pH, and the respective acidity constants were determined by spectrophotometry. The formation of dimers at higher concentration was observed for pyranomalvidin-3-O-coumaroylglucoside-(+)-catechin, and the respective data treated by the exciton model suggests the for-nation of a chiller where the monomers form J-type aggregates with the dipolar moments in opposite directions and rotated by 174 degrees at a distance of 5.2 angstrom (from the center).

  DOI：

  10.1021/jp1045673

文献信息

• Establishment of the Chemical Equilibria of Different Types of Pyranoanthocyanins in Aqueous Solutions: Evidence for the Formation of Aggregation in Pyranomalvidin-3-<i>O</i>-coumaroylglucoside-(+)-catechin
  作者：Luís Cruz、Vesselin Petrov、Natércia Teixeira、Nuno Mateus、Fernando Pina、Victor de Freitas

  DOI：10.1021/jp1045673

  日期：2010.10.21

  The chemical equilibria of the pyranomalvidin-3-glucosides linked to (+)-catechin, (-)-epicatechin, and catechol moieties (and the respective coumaroylglucoside Compounds) were established by means of UV-vis spectroscopy. The conjugated double bonds among pyranic rings C and D provide a higher electronic delocalization that prevents the nucleophilic attack of water at position 2. Consequently, besides flavylium cation (AH(+)), the bases A, A(-), and A(2-) have been identified by increasing pH, and the respective acidity constants were determined by spectrophotometry. The formation of dimers at higher concentration was observed for pyranomalvidin-3-O-coumaroylglucoside-(+)-catechin, and the respective data treated by the exciton model suggests the for-nation of a chiller where the monomers form J-type aggregates with the dipolar moments in opposite directions and rotated by 174 degrees at a distance of 5.2 angstrom (from the center).