1,13,16-triaza-5,9-dioxa-7-hydroxy-3,4:10,11-dibenzocyclooctadeca-3,10-diene

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,13,16-triaza-5,9-dioxa-7-hydroxy-3,4:10,11-dibenzocyclooctadeca-3,10-diene
• 英文别名: 6,7,8,9,10,11,12,13,20,21-decahydro-5H, 19H-dibenzo[b,m][1,15,5,8,11]dioxatriazacyclooctadecin-20-ol；2,6-Dioxa-14,17,20-triazatricyclo[20.4.0.07,12]hexacosa-1(26),7,9,11,22,24-hexaen-4-ol
• 化学式: C₂₁H₂₉N₃O₃
• 分子量: 371.48
• InChiKey: OKMQTKYQVILDOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  74.8
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,13,16-triaza-5,9-dioxa-7-hydroxy-3,4:10,11-dibenzocyclooctadeca-3,10-diene 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 72.0h， 生成 2,2′,2"-(20-hydroxy-7,8,10,11,20,21-hexahydro-5H,19H-dibenzo[b,m][1,15,5,8,11]dioxatriazacyclooctadecine-6,9,12-triyl)triacetic acid trifluoroacetate salt
  参考文献：
  名称：

  Synthesis and characterization of a new polyaminocarboxylic macrocyclic ligand and its non-ion gadolinium complex. In vitro relaxivity studies at 0.2T

  摘要：

  In this study a novel ligand with three carboxylic groups (H3L1) was synthesized. Its non-ion complex with GdL1 holding promise of magnetic resonance imaging (MRI) was synthesized, and the relaxivity of the complex determined. The relaxivity of GdL1 (R-1 = 4.5 Mmol(-1).s(-1)) was larger than that of Gd(DTPA)(2-) (R-1 = 3.9 Mmol(-1).s(-1)). The results showed that the non-ion complex is a prospective MRI contrast agent. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2014.11.019
• 作为产物：
  描述：

  水杨醛 在 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 1,13,16-triaza-5,9-dioxa-7-hydroxy-3,4:10,11-dibenzocyclooctadeca-3,10-diene
  参考文献：
  名称：

  Synthesis and characterization of a new polyaminocarboxylic macrocyclic ligand and its non-ion gadolinium complex. In vitro relaxivity studies at 0.2T

  摘要：

  In this study a novel ligand with three carboxylic groups (H3L1) was synthesized. Its non-ion complex with GdL1 holding promise of magnetic resonance imaging (MRI) was synthesized, and the relaxivity of the complex determined. The relaxivity of GdL1 (R-1 = 4.5 Mmol(-1).s(-1)) was larger than that of Gd(DTPA)(2-) (R-1 = 3.9 Mmol(-1).s(-1)). The results showed that the non-ion complex is a prospective MRI contrast agent. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2014.11.019

文献信息

• Copper(II) and zinc(II) complexes of mono- and tri-linked azacrown macrocycles: Synthesis, characterization, X-ray structure, phosphodiester hydrolysis and DNA cleavage
  作者：Zahra Kalantari Khoramdareh、Seyed Abolfazl Hosseini-Yazdi、Bernhard Spingler、Ali Akbar Khandar

  DOI：10.1016/j.ica.2014.02.022

  日期：2014.5

  8.5 the mononuclear complex 4 was found to be inactive. In contrast, trinuclear complex 5 was hydrolyzing phosphodiester and the reaction was up to 35-fold faster than the unpromoted reaction. Mono and dinuclear copper(II) complexes 2 and 3 cleave plasmid pG2 DNA by using an oxidative mechanism under aerobic conditions. Dinuclear copper(II) complex 3 showed a much higher cleavage efficiency than its

  摘要用威廉姆森醚化法从单大环类似物（L1）合成了一个新的三联氮杂冠氮大环（L2），并用FT-IR，1 H NMR，13 C NMR，DEPT 13 C NMR，MS和元素分析对其进行了表征。铜（II）和锌（II）盐的反应生成相应的络合物，并配制成Cu L1 Cl 2（1），Cu L1（NO 3）2·3H 2 O（2），Cu 2 L2（NO 3）4 ·4H 2 O（3），Zn L1（OAc）2（4）和Zn 3 L2（OAc）6·3H 2 O（5）。已经分别测试了单核和三核锌（II）配合物4和5作为水解2-羟丙基-4-硝基苯基磷酸酯（HNPP）的催化剂。发现在pH 8.5下单核络合物4是无活性的。相反，三核配合物5在水解磷酸二酯，该反应比未促进的反应快35倍。单和双核铜（II）配合物2和3通过在有氧条件下使用氧化机制切割质粒pG2 DNA。在相同的Cu 2+浓度下，双核铜（II）配合物3的裂解
• High-throughput synthesis and direct screening for the discovery of novel hydrolytic metal complexes
  作者：Thorsten Berg、Anthony M. Vandersteen、Kim D. Janda

  DOI：10.1016/s0960-894x(98)00199-1

  日期：1998.5

  A 'combinatorial catalysis' strategy was utilized to both rapidly synthesize organometallic complexes and to screen them for catalytic activity in chemical reactions. The application of this strategy has yielded several metal-complexes that catalyze the hydrolysis of carboxylic acid esters efficiently. (C) 1998 Elsevier Science Ltd. All rights reserved.
• Synthesis and characterization of a new polyaminocarboxylic macrocyclic ligand and its non-ion gadolinium complex. In vitro relaxivity studies at 0.2T
  作者：Mario D. Martínez、Eduardo M. Rustoy、Norberto Raggio、Gerardo Burton

  DOI：10.1016/j.inoche.2014.11.019

  日期：2015.1

  In this study a novel ligand with three carboxylic groups (H3L1) was synthesized. Its non-ion complex with GdL1 holding promise of magnetic resonance imaging (MRI) was synthesized, and the relaxivity of the complex determined. The relaxivity of GdL1 (R-1 = 4.5 Mmol(-1).s(-1)) was larger than that of Gd(DTPA)(2-) (R-1 = 3.9 Mmol(-1).s(-1)). The results showed that the non-ion complex is a prospective MRI contrast agent. (C) 2014 Elsevier B.V. All rights reserved.