sodium 4',7-diethoxyisoflavone-3'-sulfonate | 865720-63-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: sodium 4',7-diethoxyisoflavone-3'-sulfonate
• 英文别名: Sodium;2-ethoxy-5-(7-ethoxy-4-oxochromen-3-yl)benzenesulfonate；sodium;2-ethoxy-5-(7-ethoxy-4-oxochromen-3-yl)benzenesulfonate
• CAS: 865720-63-4
• 化学式: C₁₉H₁₇O₇S*Na
• 分子量: 412.396
• InChiKey: CGHASPPOLOVVNX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.17
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  sodium 4',7-diethoxyisoflavone-3'-sulfonate 、 ferrous(II) sulfate heptahydrate 、 水 以 水 为溶剂， 生成 hexaaquairon(II) bis(4',7-diethoxyisoflavone-3'-sulfonate) tetrahydrate
  参考文献：
  名称：

  Hydrogen bonding and π–π stacking in methylaminium 4′,7-dihydroxyisoflavone-3′-sulfonate dihydrate and hexaaquairon(II) bis(4′,7-diethoxyisoflavone-3′-sulfonate) tetrahydrate

  摘要：

  In methyl-aminium 4',7-dihydroxy-isoflavone-3'-sulfonate dihydrate, CH6N+.C15H9O7S-.2H(2)O, 11 hydrogen bonds exist between the methyl-aminium cations, the iso-flavone-3'-sulfonate anions and the solvent water molecules. In hexaaquairon(II) bis-(4',7-diethoxy-isoflavone-3'-sulfonate) tetra-hydrate, [Fe(H2O)(6)](C19H17O7S)(2).4H(2)O, 12 hydrogen bonds exist between the centrosymmetric [Fe(H2O)(6)](2+) cation, the isoflavone-3'-sulfonate anions and the solvent water molecules. Additional pi-pi stacking interactions generate three-dimensional supramolecular structures in both compounds.

  DOI：

  10.1107/s0108270106007463
• 作为产物：
  描述：

  大豆甙元 在 sodium hydroxide 、 硫酸 作用下， 反应 4.0h， 生成 sodium 4',7-diethoxyisoflavone-3'-sulfonate
  参考文献：
  名称：

  Syntheses and Crystal Structures of Diethylated Daidzein Sulfonates

  摘要：

  The water soluble derivatives of daidzein, sodium 4',7-diethoxyisoflavone-3'-sulfonate (1), magnesium 4',7-diethoxyisoflavone-3'sulfonate (2) and zinc 4',7-diethoxylisoflavone-3'-sulfonate (3) have been synthesized. 1 was characterized by H-1 NMR and IR spectra, 2 and 3 were determined by single-crystal X-Ray diffraction analysis. The molecular structural characteristic of 2 is similar to that of 3. Their molecular contents are [Mg(H2O)](6)(X)(2)center dot 8H(2)O and [Zn(H2O)](6)(X)(2)center dot 8H(2)O (X=C19H17O4SO3-), respectively. Two isoflavone skeletons of them have two different conformations. Twelve H atoms of six coordinated water molecules form hydrogen bonds with four oxygen atoms of sulfa-groups of two isoflavone skeletons and eight oxygen atoms of eight lattice water molecules. In addition, the pi-pi stacking interaction exists between isoflavone skeletons in the crystal structure of 2 and 3, which together with many kinds of hydrogen bonds lead to supramolecular formation with a three-dimensional network structure.

  DOI：

  10.3987/com-05-10405

文献信息

• Syntheses and Crystal Structures of Diethylated Daidzein Sulfonates
  作者：Zun-Ting Zhang、Qiu-Ya Wang

  DOI：10.3987/com-05-10405

  日期：——

  The water soluble derivatives of daidzein, sodium 4',7-diethoxyisoflavone-3'-sulfonate (1), magnesium 4',7-diethoxyisoflavone-3'sulfonate (2) and zinc 4',7-diethoxylisoflavone-3'-sulfonate (3) have been synthesized. 1 was characterized by H-1 NMR and IR spectra, 2 and 3 were determined by single-crystal X-Ray diffraction analysis. The molecular structural characteristic of 2 is similar to that of 3. Their molecular contents are [Mg(H2O)](6)(X)(2)center dot 8H(2)O and [Zn(H2O)](6)(X)(2)center dot 8H(2)O (X=C19H17O4SO3-), respectively. Two isoflavone skeletons of them have two different conformations. Twelve H atoms of six coordinated water molecules form hydrogen bonds with four oxygen atoms of sulfa-groups of two isoflavone skeletons and eight oxygen atoms of eight lattice water molecules. In addition, the pi-pi stacking interaction exists between isoflavone skeletons in the crystal structure of 2 and 3, which together with many kinds of hydrogen bonds lead to supramolecular formation with a three-dimensional network structure.
• Hydrogen bonding and π–π stacking in methylaminium 4′,7-dihydroxyisoflavone-3′-sulfonate dihydrate and hexaaquairon(II) bis(4′,7-diethoxyisoflavone-3′-sulfonate) tetrahydrate
  作者：Zun-Ting Zhang、Xin-Li Cheng、Yun He

  DOI：10.1107/s0108270106007463

  日期：2006.10.15

  In methyl-aminium 4',7-dihydroxy-isoflavone-3'-sulfonate dihydrate, CH6N+.C15H9O7S-.2H(2)O, 11 hydrogen bonds exist between the methyl-aminium cations, the iso-flavone-3'-sulfonate anions and the solvent water molecules. In hexaaquairon(II) bis-(4',7-diethoxy-isoflavone-3'-sulfonate) tetra-hydrate, [Fe(H2O)(6)](C19H17O7S)(2).4H(2)O, 12 hydrogen bonds exist between the centrosymmetric [Fe(H2O)(6)](2+) cation, the isoflavone-3'-sulfonate anions and the solvent water molecules. Additional pi-pi stacking interactions generate three-dimensional supramolecular structures in both compounds.