sodium 8-bromo-5,7-dihydroxyl-4',6-dimethoxyisoflavone-3'-sulfonate | 1526924-52-6

• 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 8-bromo-5,7-dihydroxyl-4',6-dimethoxyisoflavone-3'-sulfonate
• 英文别名: Sodium;8-bromo-7-hydroxy-6-methoxy-3-(4-methoxy-3-sulfophenyl)-4-oxochromen-5-olate
• CAS: 1526924-52-6
• 化学式: C₁₇H₁₂BrO₉S*Na
• 分子量: 495.237
• InChiKey: DRIWJLHJXIJEFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.44
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  151
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  8-bromo-5,7-dihydroxyl-4',6-dimethoxylisoflavone 在 硫酸 、 sodium chloride 作用下， 以 水 为溶剂， 反应 1.0h， 以86%的产率得到sodium 8-bromo-5,7-dihydroxyl-4',6-dimethoxyisoflavone-3'-sulfonate
  参考文献：
  名称：

  Non-covalent interactions promoting assembly of 8-bromo-irisolidone-3′-sulfonate and metal(II) (M=copper, zinc, ferrum, nickel, magnesium, cadmium)

  摘要：

  Sodium 8-bromo-5,7-dihydroxyl-4',6-dimethoxylisoflavone-3'-sulfonate (NaX, X = C17H12O6BrSO3 ) was synthesized with irisolidone as a leading compound, which was characterized by elemental analysis, H-1 NMR and IR spectra. The self-assembly of X with metal(II) (M = Co, Zn, Fe, Ni, Mg, Cd) lead to the formation of six compounds, [M(H2O)(6)(X)(2)]center dot H2O (1-6). Single-crystal X-ray diffraction results of 1-6 revealed that they were isomorphous and the introduction of Br atom and -SO3 group to 5,7-dihydroxyl-4',6-dimethoxylisoflavone facilitated the collaboration of electrostatic interaction, hydrogen bonding, pi center dot center dot center dot pi stacking interaction and the rare Br center dot center dot center dot pi interaction, leading to three-dimensional supramolecular architectures. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.09.012