1,3,5-Triamino-1,3,5-trideoxy-cis-inositol trihydrochloride | 6988-69-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3,5-Triamino-1,3,5-trideoxy-cis-inositol trihydrochloride
• CAS: 6988-69-8；52049-67-9
• 化学式: C₆H₁₅N₃O₃*3ClH
• 分子量: 286.586
• InChiKey: WUOFITLQSWISLA-PWRMZBPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.51
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  138.75
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 1,3,5-Triamino-1,3,5-trideoxy-cis-inositol trihydrochloride 、 niobium(V) ethoxide 在 NaOH 作用下， 以 乙醇 、 水 为溶剂， 生成 [Na(H2O)6](cis-[H2Nb6O19][Ni(1,3,5-triamino-1,3,5-trideoxy-cis-inositol)]2)*18H2O 、 [Ni(1,3,5-triamino-1,3,5-trideoxy-cis-inositol)2]2(trans-[Nb6O19][Ni(1,3,5-triamino-1,3,5-trideoxy-cis-inositol)]2)*26H2O
  参考文献：
  名称：

  Surface complexation of [Nb6O19]8− with NiII: solvothermal synthesis and X-ray structural characterization of two novel heterometallic NiNb-polyoxometalates

  摘要：

  Solvothermal reaction of NiCl2, Nb(OEt)(5) and 1,3,5-triamino-1,3,5-trideoxy-cis-inositoI (taci) in a 1:1:1 ratio under alkaline conditions (NaOH) resulted in the formation of two new Nb-Ni heteropolyoxometalate complexes. [Ni(taCi)(2)](2){trans[Nb6O19][Ni(taci)](2)).26H(2)O (1) and [Na(H2O)(6)](2) {cis-[H2Nb6O19][Ni(taci)](2)}.18H(2)O (2), were characterized by single crystal X-ray analysis. In both compounds, two [Ni(taCi)](2+) entities are each bonded to three Nb-O-Nb bridges of a central Nb6O19 unit, resulting in the formation of an approximately C-3v symmetric NiN3O3 coordination geometry. The mononuclear analogue [Ni(taCi)(H2O)(3)](2+) was crystallized as the sulfate and structurally characterized for comparison. The two isolated anions {trans [Nb6O19][Ni(taci)](2) (4-) and {cis-[H2Nb6O19][Ni(taci)](2)}(2-) have approximate D-3d and C-2v symmetry, respectively. Compound 2 crystallized, however, in the cubic space group Pn (3) over barm (No. 224) with the two Ni centers equally distributed over four symmetry equivalent sites. In this structure, the [Na(H2O)(6)](+) cations and the {cis-[H2Nb6O19][Ni(taci)](2)}(2-) anions represent linearly and tetrahedrally connecting building blocks in a hydrogen bonded supramolecular architecture which can be described in terms of two independent but interpenetrating diamond-type nets. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)00991-x