Cu(histamine)(2+) | 12352-69-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Cu(histamine)(2+)
• CAS: 12352-69-1
• 化学式: C₅H₉N₃*Cu
• 分子量: 174.693
• InChiKey: ZYYQHPJEMWUWKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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文献信息

• Decomposition of O-Phosphoserine Accelerated by Copper(II) Complexes
  作者：Tasuku Murakami

  DOI：10.1246/cl.1986.2065

  日期：1986.12.5

  The decomposition of O-phosphoserine accelerated by the formation of ternary copper(II) complexes with other bidentate ligands has been kinetically investigated in aqueous solutions. The reaction was assigned to a β-elimination and the observed rate constant was expressed as a linear function of [OH−].

  三元铜(II)配合物的形成加速了O-磷丝氨酸在水中溶液中的分解，这一过程在动力学上进行了研究。反应被归类为β-消除反应，观察到的速率常数表示为[OH−]的线性函数。
• Experimental and quantum-chemical studies of histamine complexes with copper(II) ion
  作者：Damian Mikulski、Kamil Basinski、Anna Gasowska、Romualda Bregier-Jarzebowska、Marcin Molski、Lechoslaw Lomozik

  DOI：10.1016/j.poly.2011.09.022

  日期：2012.1

  Histamine-copper(II) complexes have been studied using experimental methods and density functional theory. Preferred coordination centres and possible structures of aqua complexes have been determined. On the basis of equilibrium and spectroscopic studies the endocyclic nitrogen atom has been confirmed to as a coordinating centre in the CuH(Hist), Cu(Hist) and Cu(Hist)(OH) complexes. The involvement of the amino group linked to the aliphatic chain in the Cu(II) coordination has been additionally proven by the detection of the Cu(Hist) and Cu(Hist)(OH) complexes. The computed stabilisation energies demonstrate that the Cu(H2O)(4)(Hist) and Cu(OH)(Hist)(H2O)(3) chelates as well as the CuH(H2O)(5)(Hist) compounds are the most energetically stable in the media studied. The most stable conformers of the neutral form of the histamine molecule are in the Cu(Hist) and Cu(Hist)(OH) species. These complexes have a gauche structure stabilized by an intramolecular hydrogen bond. The electronic Jahn-Teller effect is mainly responsible for the tetragonal distortion of the octahedral MHL-(H2O)(5) complex. Strong electrostatic interactions and polarisation effects contribute to the enhanced stability for all of the complexes studied. The results of the computations confirm that histamine is effective in coordinating to the Cu(II) ions in biological systems. The theoretical results fully confirm the coordination modes proposed in the experiment and predict the most reliable geometry and energetic stability of the aqua complexes. (C) 2011 Elsevier Ltd. All rights reserved.