1,4,9,12-tetraazacyclo-2,3,6,7,10,11,14,15-tetrabenzo-cetanan-5,8,13,16-tetraone

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 1,4,9,12-tetraazacyclo-2,3,6,7,10,11,14,15-tetrabenzo-cetanan-5,8,13,16-tetraone
• 英文别名: tetrabenzo[c,g,k,o][1,6,9,14]-tetraazacyclo-hexadecane-[2,5,10,13]-tetraone；2,11,18,27-Tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-3,10,19,26-tetrone
• 化学式: C₂₈H₂₀N₄O₄
• 分子量: 476.491
• InChiKey: HYTPCMJRSYNEFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  36
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  116
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  nickel diacetate 、 1,4,9,12-tetraazacyclo-2,3,6,7,10,11,14,15-tetrabenzo-cetanan-5,8,13,16-tetraone 以 乙醇 为溶剂， 以63%的产率得到[Co(L)(CH₃COO)₂]
  参考文献：
  名称：

  Synthesis, spectroscopic characterization, molecular modeling and antimicrobial activities of Mn(II), Co(II), Ni(II), Cu(II) complexes containing the tetradentate aza Schiff base ligand

  摘要：

  Mn(II), Co(II), Ni(II), and Cu(II) complexes with a tetradentate macrocyclic ligand [1.2.5.6tetraoxo-3,4,7,8tetraaza-(1,2,3,4,5,6,7,8)tetrabenzene(L)] were synthesized and characterized by elemental analysis, molar conductance measurements, mass, nmr, is., electronic and e.p.r. spectral studies. All the complexes are non electrolytes in nature and may be formulated as [M(L)X-2] [where, M = Mn(II), Co(II), Ni(II), Cu(II) and X = Cl-, CH3COO-]. On the basis of i.r., electronic and e.p.r. spectral studies a distorted octahedral geometry has been assigned for all complexes. The antimicrobial activities and LD50 values of the ligand and its complexes, as growth inhibiting agents, have been screened in vitro against two different species of bacteria and plant pathogenic fungi. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.10.065
• 作为产物：
  描述：

  邻苯二胺 、 邻苯二甲酸 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 以76 %的产率得到1,4,9,12-tetraazacyclo-2,3,6,7,10,11,14,15-tetrabenzo-cetanan-5,8,13,16-tetraone
  参考文献：
  名称：

  钴16-18元大环配合物的合成、光谱表征、杀菌评价分子对接与DFT研究（二）

  摘要：

  大环配体 (MacL 1 -MacL 3 ) 和 Co(II) 配合物是通过邻苯二胺与各种芳香族二羧酸的模板缩合合成的。元素分析、FT-IR、质谱、1 H NMR、13C NMR、UV-vis、SEM 分析、粉末 X 射线衍射、热重 (TG) 分析、电化学研究和 DFT 分析用于表征这些合成的配体及其钴 (II) 配合物。TGA 分析确定稳定性和分解动力学参数。在元素分析中，确认了存在的不同元素的百分比以及化合物的化学计量。四氮杂大环钴 (II) 配合物的拟议框架得到了光谱分析的支持，该分析还揭示了中心金属原子周围扭曲的八面体几何形状。钴（II）配合物的分子结构也从理论上进行了优化，其电子或热力学参数由密度泛函理论（DFT）获得。测试了白色念珠菌的抗真菌特性。发现配体和复合物显示出良好的抗菌效果。最后，使用 Auto Dock VinaPyRx 程序，分子对接研究用于评估合成配体的生物学意

  DOI：

  10.1007/s12039-022-02109-2

文献信息

• Synthesis of Three New Macrocyclic Tetraamide Ligands
  作者：Zunli Mo、Wu Yang、Jinzhang Gao、Hong Chen、Jingwan Kang

  DOI：10.1080/00397919908086210

  日期：1999.6

  Abstract A facile route is described for the synthesis of a series of macrocyclic tetraamides 1, 4, 9, 12 - tetraazacyclo - 2, 3, 6, 7, 10, 11, 14, 15-tetrabenzo-cetanan - 5, 8, 13, 16 - tetraone (TCTCT), 1, 4, 10, 13 - tetraazacyclo -2, 3, 6, 8, 11, 12, 15, 17-tetrabenzo-octadecan-5, 9, 14, 18-tetraone(TCTOT) and 1, 4, 10, 13-tetraaza-cyclo-2, 3, 11, 12-dibenzo-6, 8, 15, 17-dipyrdyl-octadecan-5, 9, 14, 18-tetraone

  摘要 描述了合成一系列大环四酰胺 1, 4, 9, 12 - 四氮杂环 - 2, 3, 6, 7, 10, 11, 14, 15-四苯并十六烷 - 5, 8, 13 的简便路线, 16 - tetraone (TCTCT), 1, 4, 10, 13 - 四氮杂环 -2, 3, 6, 8, 11, 12, 15, 17-tetrabenzo-octadecan-5, 9, 14, 18-tetraone (TCTOT)和 1, 4, 10, 13-tetraaza-cyclo-2, 3, 11, 12-dibenzo-6, 8, 15, 17-dipyrdyl-octadecan-5, 9, 14, 18-tetraone (TCPOT) 衍生自 1 , 2-二氨基苯基于使用二酰氯（1, 2-二酰二氯苯、1, 3-二酰二氯苯、2, 6-二酰二氯吡啶）或混合二酐进行闭环的逐步方法。该方法适用
• Anion recognition properties of the neutral receptors bearing amide macrocycle
  作者：X.-F. Shang、Z.-S. Cai、H.-K. Lin、H. Lin

  DOI：10.1002/jhet.5570450512

  日期：2008.9

  Neutral classes of amide-based macrocycle have been synthesized and the anion binding abilities are assessed by UV-vis titration and 1H nmr experiments. Results indicate that higher anion binding abilities are observed for H2PO4−, F− and AcO−, but almost no affinity for Cl−, Br−, I− and OH−. The 1H nmr spectra shows that the interactions between the receptors and fluoride anion depend on two factors

  已合成了中性类的基于酰胺的大环化合物，并通过UV-vis滴定法和1 H nmr实验评估了阴离子结合能力。结果表明，较高的阴离子结合的能力被用于h观察到2 PO 4 -，F -和ACO - ，但对氯几乎没有亲和力- ，溴- ，我-和OH - 。的1个H核磁共振谱表明，该受体和氟阴离子之间的相互作用取决于两个因素，分别为：一个是依赖于氢键，其它去质子上。
• Synthesis, spectroscopic characterization, molecular modeling and antimicrobial activities of Mn(II), Co(II), Ni(II), Cu(II) complexes containing the tetradentate aza Schiff base ligand
  作者：Sulekh Chandra、Ruchi

  DOI：10.1016/j.saa.2012.10.065

  日期：2013.2

  Mn(II), Co(II), Ni(II), and Cu(II) complexes with a tetradentate macrocyclic ligand [1.2.5.6tetraoxo-3,4,7,8tetraaza-(1,2,3,4,5,6,7,8)tetrabenzene(L)] were synthesized and characterized by elemental analysis, molar conductance measurements, mass, nmr, is., electronic and e.p.r. spectral studies. All the complexes are non electrolytes in nature and may be formulated as [M(L)X-2] [where, M = Mn(II), Co(II), Ni(II), Cu(II) and X = Cl-, CH3COO-]. On the basis of i.r., electronic and e.p.r. spectral studies a distorted octahedral geometry has been assigned for all complexes. The antimicrobial activities and LD50 values of the ligand and its complexes, as growth inhibiting agents, have been screened in vitro against two different species of bacteria and plant pathogenic fungi. (C) 2012 Elsevier B.V. All rights reserved.
• Synthesis, Spectroscopic Characterization, Biocidal evaluation Molecular Docking & DFT Investigation of 16-18 membered Macrocyclic Complexes of Cobalt (II)
  作者：Subhash、Ashu Chaudhary、Jyoti、Manish Kumar、Naveen Kumar、Neeraj K Agarwal

  DOI：10.1007/s12039-022-02109-2

  日期：——

  structure of cobalt (II) complexes was also optimized theoretically, and their electronic or thermodynamic parameters were obtained from density functional theory (DFT). The synthesized ligands and their cobalt (II) complexes were tested against bacteria: Escherichia coli, Bacillus subtitles. Candida albicans were tested for antifungal properties. It was found that ligands and complexes show good antimicrobial

  大环配体 (MacL 1 -MacL 3 ) 和 Co(II) 配合物是通过邻苯二胺与各种芳香族二羧酸的模板缩合合成的。元素分析、FT-IR、质谱、1 H NMR、13C NMR、UV-vis、SEM 分析、粉末 X 射线衍射、热重 (TG) 分析、电化学研究和 DFT 分析用于表征这些合成的配体及其钴 (II) 配合物。TGA 分析确定稳定性和分解动力学参数。在元素分析中，确认了存在的不同元素的百分比以及化合物的化学计量。四氮杂大环钴 (II) 配合物的拟议框架得到了光谱分析的支持，该分析还揭示了中心金属原子周围扭曲的八面体几何形状。钴（II）配合物的分子结构也从理论上进行了优化，其电子或热力学参数由密度泛函理论（DFT）获得。测试了白色念珠菌的抗真菌特性。发现配体和复合物显示出良好的抗菌效果。最后，使用 Auto Dock VinaPyRx 程序，分子对接研究用于评估合成配体的生物学意