6A,6'A-(ethane-1,2-diylbis{[(carboxylmethyl)imino]-1-oxoethane-2,1-diylimino})bis[6A-deoxy-β-cyclodextrin] | 432023-87-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6A,6'A-(ethane-1,2-diylbis{[(carboxylmethyl)imino]-1-oxoethane-2,1-diylimino})bis[6A-deoxy-β-cyclodextrin]
• 英文别名: 2-[2-[carboxymethyl-[2-oxo-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]ethyl]amino]ethyl-[2-oxo-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]ethyl]amino]acetic acid
• CAS: 432023-87-5
• 化学式: C₉₄H₁₅₄N₄O₇₄
• 分子量: 2524.24
• InChiKey: YHCOWGDBVNFPIT-QZLIMQLHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -35.5
• 重原子数：
  172
• 可旋转键数：
  27
• 环数：
  42.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  1210
• 氢给体数：
  44
• 氢受体数：
  76

反应信息

• 作为反应物：
  描述：

  组胺 、 6A,6'A-(ethane-1,2-diylbis{[(carboxylmethyl)imino]-1-oxoethane-2,1-diylimino})bis[6A-deoxy-β-cyclodextrin] 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 60.0h， 以41%的产率得到N-[2-(1H-imidazol-5-yl)ethyl]-2-[2-[[2-[2-(1H-imidazol-5-yl)ethylamino]-2-oxoethyl]-[2-oxo-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]ethyl]amino]ethyl-[2-oxo-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]ethyl]amino]acetamide
  参考文献：
  名称：

  环糊精二聚体的铈配合物可作为鲁米诺化学发光反应的有效催化剂。

  摘要：

  鲁米诺-H（2）O（2）系统的化学发光被EDTA桥联的环糊精二聚体的Ce（IV）配合物显着增强。事实证明，二聚体比相应的单体更有效地工作。环糊精部分的空腔形状及其协同作用在放大化学发光中显示出重要作用。进一步修饰环糊精边缘或EDTA接头会显着改变环糊精二聚体的催化能力，检查取代基对化学发光输出的影响表明，环糊精腔与金属中心之间的接近性可能是改善的原因。化学发光输出。

  DOI：

  10.1039/b708132d
• 作为产物：
  描述：

  乙二胺四乙酸二酐 、 以 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到6A,6'A-(ethane-1,2-diylbis{[(carboxylmethyl)imino]-1-oxoethane-2,1-diylimino})bis[6A-deoxy-β-cyclodextrin]
  参考文献：
  名称：

  The first successful investigation into a cyclodextrin-based enzyme model as an efficient catalyst for luminol chemiluminescent reaction

  摘要：

  首次发现环糊精二聚体的 Ce（IV）络合物能显著增强发光酚-H2O2 系统的化学发光。

  DOI：

  10.1039/b111018g

文献信息

• (Ethylenediaminetetraacetic Acid)cerium(IV) [CeIV(EDTA)] Complexes with Dual Hydrophobic Binding Sites as Highly Efficient Catalysts for the Hydrolysis of Phosphodiesters
  作者：Jia-Ming Yan、Masato Atsumi、De-Qi Yuan、Kahee Fujita

  DOI：10.1002/1522-2675(200205)85:5<1496::aid-hlca1496>3.0.co;2-2

  日期：2002.5

  beta-Cyclodextrin (beta-CD) derivatives 1 with an amino group at C(6) C(3). or C(2) were homogeneously linked together by an ethylenediaminetetraacetic acid (EDTA) bridge (Sc heme). Coordination of the linker 10 metal ions and cooperation of the dual cavities of 3 in binding hydrophobic guests were properly demonstrated by NMR techniques and a fluorescence-based titration method. respectively The hydrolysis of bis(4-nitrophenyl) phosphate (BNPP) in the presence of Ce-IV complexes of beta-CD dimers 3 was tens of millionfold faster than that in the absence of the Ce-IV complexes. Hydrophobic binding of the beta-CD cavities was estimated to contribute to the catalysis by a factor of up to 520, and the type of modified sugar unit and the bridging positions influenced this cooperation between the beta-CD moieties and the catalytic metal center.