2-({2-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}-methoxy)-4-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)-3-[({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)methyl]but-2-en-yl}oxy)-1-naphthaldehyde oxime | 1252654-92-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-({2-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}-methoxy)-4-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)-3-[({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)methyl]but-2-en-yl}oxy)-1-naphthaldehyde oxime
• 英文别名: THIMNYOME
• CAS: 1252654-92-4
• 化学式: C₅₀H₄₀N₄O₈
• 分子量: 824.89
• InChiKey: LGVOLDUHSYIVLF-WLRPSYQWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.44
• 重原子数：
  62.0
• 可旋转键数：
  16.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  167.28
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  2,2'-[2,3-bis(1-formyl-2-naphthyloxymethyl)-but-2-ene-1,4-diyldioxy]bis(naphthalene-1-carbaldehyde) 在 盐酸羟胺 作用下， 以 吡啶 为溶剂， 反应 72.0h， 以96%的产率得到2-({2-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}-methoxy)-4-({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)-3-[({1-[(E)-(hydroxyimino)methyl]-2-naphthyl}oxy)methyl]but-2-en-yl}oxy)-1-naphthaldehyde oxime
  参考文献：
  名称：

  Synthesis, characterization and properties of tetra((1-hydroxyimino-methylnaphthalen-2-yloxy)methyl)ethene and its homo-dinuclear metal complexes: A combined experimental and theoretical investigation

  摘要：

  Tetra((1-hydroxyiminomethylnaphthalen-2-yloxy)methyl)ethene (THIMNYOME), H4L, was synthesized by the agents of 2-hydroxy-1-naphtaldehyde, tetra(bromomethyl)ethene and hydroxylamine hydrochloride in two steps. Characterization of THIMNYOME and its dinuclear complexes was made by elemental analyses. IR, H-1- and C-13 NMR, UV-vis, electrospray ionisation mass spectra, molar conductivities and magnetic susceptibility measurements. In the light of these results, it was suggested that the ligand coordinate to each metal atom by the two ether oxygen, two nitrogen atoms of oxime imine (C=N) and an axial oxygen of perchlorate to form pseudo square-pyramidal complexes with Ni(II), Cu(II) and Zn(II). Molar conductivity measurements reveal that all the complexes are non-electrolytes. In addition, the full geometric optimization of the tetraoxime ligand (4) has been made by the B3LYP/6-31G(d) level in order to establish a stable conformation.Additionally, all the complex structures have been studied in the B3LYP/LANL2DZ level. NBO charge distribution and the characteristics of frontier molecular orbitals of these complexes have also been investigated in order to see the electrons movement between ligand and metal atom in the same level. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2010.07.002