| 261162-08-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• CAS: 261162-08-7
• 化学式: CF₃O₃S*C₂H₆O*C₈H₁₈N₃O₃Zn
• 分子量: 464.779
• InChiKey: LNRBAQNBAVHMKA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1,4,7-triazacyclononane-N-acetic acid ditriflic acid 、 zinc trifluoromethanesulfonate 在 NaOMe 作用下， 以 异丙醇 为溶剂， 以56%的产率得到
  参考文献：
  名称：

  Synthesis and characterization of magnesium and zinc complexes of 1,4,7-triazacyclononane-N-acetate. Potential models for the active site of RuBisCo

  摘要：

  Reaction of the tetradentate pendant-arm macrocycle 1,4,7-triazacyclononane-N-acetate (L) with Zn(O3SCF3)(2) or Mg(O3SCF3)(2) in alcohol produces the six-coordinate complexes [ZnL(H2O)]O3SCF3.C2H5OH (1) and [MgL(H2O)(2)]O3SCF3 (2). Compounds 1 and 2 were characterized by single-crystal X-ray crystallography. The complex cation of 1 forms a polymeric chain with zinc centers bridged in a syn, anti fashion by acetate pendant arms. The complex cation of 2 is mononuclear, with two adjacent coordination sites on magnesium occupied by water molecules. These labile coordination sites may provide a binding site for activation of substrates in functional modeling of magnesium enzymes such as RuBisCo. H-1 and C-13 NMR spectroscopy demonstrates that L remains bound to magnesium in methanol solution. Crystal data: 1, orthorhombic, space group P2(1)2(1)2(1), a = 9.0536(7), b = 14.3750(11), c = 14.4741(11) Angstrom, V = 1883.7(2) Angstrom(3), Z = 4, R = 0.041, 2, orthorhombic, space group P2(1)2(1)2(1), a = 8.5949(3), b = 13.9694(4), c = 14.0076(5) Angstrom, V = 1681.83(10) Angstrom(3), Z = 4, R = 0.0248. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00387-4