3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2^11,13]triaconta-1,11,13,24,27,29-hexaene | 387367-40-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2^11,13]triaconta-1,11,13,24,27,29-hexaene
• 英文别名: 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2^11.14]triaconta-1,11,13,24,27,29-hexaene；3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22.2.2.2 11.14]triaconta-1,11,13,24,27,29-hexane；2-[19-(2-Hydroxyethyl)-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(27),11,13,24(28),25,29-hexaen-6-yl]ethanol；2-[19-(2-hydroxyethyl)-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(27),11,13,24(28),25,29-hexaen-6-yl]ethanol
• CAS: 387367-40-0
• 化学式: C₂₈H₄₆N₆O₂
• 分子量: 498.712
• InChiKey: DPDXANROWGKVID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  95.1
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2^11,13]triaconta-1,11,13,24,27,29-hexaene 以 水 为溶剂， 生成 [Cu2(3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22.2.2.2(11,14)]triaconta-1,11,13,24,27,29-hexaene)Cl2]Cl2*5.5H2O
  参考文献：
  名称：

  新型双铜（II）配合物与醇类悬挂大环催化的羧酸酯水解。

  摘要：

  带有两个羟乙基侧基（L），3,6,9,16,19,22-六氮杂-6,19-双（2-羟乙基）三环[22,2,2,2（11,14）的新型六氮杂大环合成了] triaconta-1,11,13,24,27,29-己烯作为潜在的双核配体。相应的Cu（II）络合物[Cu（2）LCl（2）] Cl（2）小中间点5.5H（2）O被分离为蓝色晶体，斜方晶，空间群P，a = 9.4920（19）A ，b = 4.783（3）A，c = 16.553（3）A，alpha = 63.87（3）度，beta = 86.10（3）度，gamma = 83.8（3）度，V = 2072.8（7）A（- 3），Z = 2，R1 = 0.0658，而wR2 = 0.1839。在五配位环境中，两种Cu离子均采用扭曲的三角双锥体的几何形状。对新型标题复合物的络合研究表明，复合物Cu（2）L的醇OH基团显示出明显的酸度，在25

  DOI：

  10.1021/ic011019l
• 作为产物：
  描述：

  2-[二(2-氨基乙基)氨基]乙醇 在 sodium tetrahydroborate 作用下， 生成 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2^11,13]triaconta-1,11,13,24,27,29-hexaene
  参考文献：
  名称：

  摘要：

  The new macrocyclic compound bearing hydroxyethyl pendant arms containing p-xylyl spacers, 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2(11.14)] triaconta-1,11,13,24,27,29-hexaene, crystallizes in the monoclinic space group P2(1)/c with a = 8.700(2) Angstrom, b = 18.301(4) Angstrom, c = 11.766(2) Angstrom, beta = 108.57(2)degrees. The two hydroxyethyl pendants are at the opposite sides of the macrocyclic plane. Benzene rings in macrocycle are parallel and exist the pi-pi weak interaction with distance of 4.28 Angstrom. The crystal packing of the macrocycle is stabilized by the hydrogen bonds.

  DOI：

  10.1023/a:1012206429603

文献信息

• Carboxyester hydrolysis promoted by dizinc(ii) macrocyclic polyamine complexes with hydroxyethyl pendants: a model study for the role of the serine alkoxide nucleophile in zinc enzymes
  作者：Shu-An Li、De-Xi Yang、Dong-Feng Li、Jin Huang、Wen-Xia Tang

  DOI：10.1039/b205302k

  日期：2002.11.20

  novel dinuclear Zn(II) complex with hexaaza macrocycle bearing two hydroxyethyl pendants (L1), 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,211,13]triaconta-1,11,13,24,27,29-hexaene), was synthesized as a model for alkaline phosphatase. The Zn(II) complex [Zn2L1(CH3CO2)2](ClO4)2(H2O)2 was isolated as a colorless crystal, triclinic, space group P-1. Both Zn(II) ions adopt the geometry

  新型具有六氮杂的双核Zn（II）配合物大循环带有两个羟乙基侧基（L1），3,6,9,16,19,22-六氮杂-6,19-双（2-羟乙基）-三环[22,2,2,2 11,13 ] triaconta -1，合成11,13,24,27,29-己烯）作为碱性磷酸酶的模型。分离出Zn（II）络合物[Zn 2 L1（CH 3 CO 2）2 ]（ClO 4）2（H 2 O）2为无色晶体，三斜晶，空间群P -1。锌（II）离子在Zn⋯Zn距离为8.74Å的五配位环境中采用扭曲的三角锥型双锥体的几何形状。溶液络合研究表明，络合物Zn 2 L1的醇羟基在25 °C下的p K a值低。Zn（II）结合的醇盐，可作为反应性亲核试剂水解乙酸4-硝基苯酯在10％（V / V）CH 3 CN，25 ℃，用我= 0.10 M（的NaNO 3）和pH 9.0，都表现出0.32二阶速率常数± 0.01M的-1小号-1，值比
• A novel imidazolate-bridged heterodinuclear Cu(ii)Zn(ii) complex derived from a unique macrocyclic ligand with two hydroxyethyl pendants
  作者：Shu-an Li、Dong-feng Li、De-xi Yang、Yi-zhi Li、Jin Huang、Kai-bei Yu、Wen-xia Tang

  DOI：10.1039/b300013c

  日期：——

  [(CuimZnL-2H)(CuimZnL-H)](ClO4)3, the first imidazolate-bridged Cu(II)-Zn(II) complex of a unique single macrocyclic ligand with two flexible hydroxyethyl pendants, L (L = 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22.2.2.2(11,14)]triaconta-1,11,13,24,27,29-hexaene) has been obtained, in which the macrocyclic ligand with two hydroxyethyl arms possesses a markedly different conformation

  [（CuimZnL-2H）（CuimZnL-H）]（ClO4）3，是具有两个柔性羟乙基侧基的独特单个大环配体的第一个咪唑基桥联的Cu（II）-Zn（II）配合物，L（L = 3， 6,9,16,19,22-hexaaza-6,19-双（2-羟乙基）三环[22.2.2.2（11,14）] triaconta-1,11,13,24,27,29-己烯具有获得了具有两个羟乙基臂的大环配体与其双铜类似物相比具有显着不同构象的化合物。
• Syntheses, structures, and properties of two dinuclear palladium (II) complexes of a single macrocyclic hexaaza ligand with two hydroxyethyl pendants
  作者：Gaosheng Yang、Huiwei Tang、Yizhi Li、Jing Hong、Zijian Guo、Longgen Zhu

  DOI：10.1016/j.inoche.2005.06.022

  日期：2005.9

  Abstract Two dinuclear palladium (II) complexes, trans -[Pd 2 LCl 2 ](ClO 4 ) 2 · 2H 2 O and cis -[Pd 2 LCl 2 ]Cl 2 · 2H 2 O, of a single macrocyclic ligand with two hydroxyethyl pendants, L (L = 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22,2,2,2 11,14 ]triaconta-1,11,13,24,27,29-hexaene), have been synthesized as “inorganic proteases” and analyzed by X-ray diffraction method. The two complexes-mediated

  摘要 两个双核钯 (II) 配合物，反式 -[Pd 2 LCl 2 ](ClO 4 ) 2 · 2H 2 O 和顺式 -[Pd 2 LCl 2 ]Cl 2 · 2H 2 O，由单个大环配体与两个羟乙基悬垂物，L (L = 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22,2,2,2 11,14 ]triaconta-1,11,13 ,24,27,29-己烯），已被合成为“无机蛋白酶”，并通过 X 射线衍射法进行分析。已通过 1 H NMR 监测了乙酰甲硫氨酰丙氨酸中酰胺键的两种复合物介导的水解裂解，显示在 50 °C 和 pH 值约 2 时水解速率适中。1.0. 悬垂的羟基负责水解反应。
• Syntheses, Structures, and Properties of Imidazolate-Bridged Cu(II)−Cu(II) and Cu(II)−Zn(II) Dinuclear Complexes of a Single Macrocyclic Ligand with Two Hydroxyethyl Pendants
  作者：Dongfeng Li、Shuan Li、Dexi Yang、Jiuhong Yu、Jin Huang、Yizhi Li、Wenxia Tang

  DOI：10.1021/ic034338g

  日期：2003.9.1

  conformation in complex 2. Magnetic measurements and ESR spectroscopy of complex 1 have revealed the presence of an antiferromagnetic exchange interaction between the two Cu(II) ions. The ESR spectrum of the Cu(II)-Zn(II) heterodinuclear complex 2 displayed a typical signal for mononuclear trigonal bipyramidal Cu(II) complexes. From pH-dependent ESR and electronic spectroscopic studies, the imidazolate

  咪唑基桥联的均双核Cu（II）-Cu（II）络合物[[（CuimCu）L] ClO（4）.0.5H（2）O（1）和异双核Cu（II）-Zn（II）络合物， [（CuimZnL（-）（2H））（CuimZnL（-）（H））[ClO（4））（3）（2），具有两个羟乙基侧基的单个大环配体，L（L = 3,6 ，9,16,19,22-hexaaza-6,19-双（2-羟乙基）三环[22,2,2,2（2,11,14）] triaconta -1,11,13,24,27,29-己烯），已被合成为铜锌超氧化物歧化酶（Cu（2），Zn（2）-SOD）的可能模型。通过X射线衍射法分析它们的晶体结构表明两种络合物的结构显着不同。配合物1在正交晶系中结晶，包含一个咪唑化物桥联的双铜（II）[Cu-im-Cu]（3+）核，其中两个铜（II）离子通过N4O环境与Cu进行五配位铜的距离为5.999（2）A，分别采用扭
• ——
  作者：Shu-An Li、Yong-Jiang Liu、Jiang Xia、Dong-Feng Li、Wen-Xia Tang

  DOI：10.1023/a:1012206429603

  日期：——

  The new macrocyclic compound bearing hydroxyethyl pendant arms containing p-xylyl spacers, 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,2(11.14)] triaconta-1,11,13,24,27,29-hexaene, crystallizes in the monoclinic space group P2(1)/c with a = 8.700(2) Angstrom, b = 18.301(4) Angstrom, c = 11.766(2) Angstrom, beta = 108.57(2)degrees. The two hydroxyethyl pendants are at the opposite sides of the macrocyclic plane. Benzene rings in macrocycle are parallel and exist the pi-pi weak interaction with distance of 4.28 Angstrom. The crystal packing of the macrocycle is stabilized by the hydrogen bonds.