chrysin-6-sulfonate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: chrysin-6-sulfonate
• 英文别名: 5,7-Dihydroxy-4-oxo-2-phenylchromene-6-sulfonic acid；5,7-dihydroxy-4-oxo-2-phenylchromene-6-sulfonic acid
• 化学式: C₁₅H₁₀O₇S
• 分子量: 334.306
• InChiKey: VDXLQQZGWSLYBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  白杨素 在 硫酸 作用下， 反应 12.0h， 生成 chrysin-6-sulfonate
  参考文献：
  名称：

  Tetraaqua(7-hydroxy-5-oxidoflavone-6-sulfonato-κ²O⁴,O⁵)nickel(II) dimethylformamide solvate monohydrate

  摘要：

  In the title compound, [Ni(C15H8O7S)(H2O)(4)].C3H7NO.H2O, the Ni-II cation is chelated by a 7-hydroxy-5-oxidoflavone-6-sulfonate ligand through one oxide and one carbonyl O atom, and the sixfold coordination is completed by four aqua ligands. Individual mol-ecules are linked into hydrogen-bonded dimers by way of five pairs of O-H center dot center dot center dot O hydrogen bonds. These dimers, in turn, determine a three-dimensional supra-molecular arrangement through a variety of inter-dimeric inter-actions, such as O-H center dot center dot center dot O, C-H center dot center dot center dot O and pi-pi stacking.

  DOI：

  10.1107/s0108270106034536

文献信息

• Tetraaqua(7-hydroxy-5-oxidoflavone-6-sulfonato-κ²<i>O</i>⁴,<i>O</i>⁵)nickel(II) dimethylformamide solvate monohydrate
  作者：Yun He

  DOI：10.1107/s0108270106034536

  日期：2006.10.15

  In the title compound, [Ni(C15H8O7S)(H2O)(4)].C3H7NO.H2O, the Ni-II cation is chelated by a 7-hydroxy-5-oxidoflavone-6-sulfonate ligand through one oxide and one carbonyl O atom, and the sixfold coordination is completed by four aqua ligands. Individual mol-ecules are linked into hydrogen-bonded dimers by way of five pairs of O-H center dot center dot center dot O hydrogen bonds. These dimers, in turn, determine a three-dimensional supra-molecular arrangement through a variety of inter-dimeric inter-actions, such as O-H center dot center dot center dot O, C-H center dot center dot center dot O and pi-pi stacking.