(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)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[(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,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(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-41-yl]oxymethyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol | 1120268-82-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (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)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[(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,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(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-41-yl]oxymethyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• CAS: 1120268-82-7
• 化学式: C₈₇H₁₄₁N₃O₆₉
• 分子量: 2333.06
• InChiKey: QXACSYJZOMUZEM-OHWMEFOASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -29.8
• 重原子数：
  159
• 可旋转键数：
  18
• 环数：
  43.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  1110
• 氢给体数：
  40
• 氢受体数：
  71

反应信息

• 作为产物：
  描述：

  在 甲醇 、 乙酰氯 作用下， 以 二氯甲烷 为溶剂， 生成 (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)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[(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,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(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-41-yl]oxymethyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
  参考文献：
  名称：

  能够形成具有特定形状配体的超分子加合物的新型环糊精二聚体和三聚体

  摘要：

  桥接的环糊精二聚体和三聚体（其中两个和三个疏水性腔非常靠近）显示出比亲代环糊精（CD）高得多的结合亲和力和分子选择性。通过将βCD单元与插入在不同位置（2-2'，3-2'，6-2'或6-2'-6''）的链节连接，并插入不同长度和形状的间隔物，可以合成多腔结构，精确定制以适合特定的客体分子。该酶模拟策略也可用于产生稳定的超分子加合物。通过在功率超声（US）或微波（MW）照射下进行关键的合成步骤，可以高收率制备一系列CD二聚体和三聚体。从叠氮化物和炔属CD衍生物开始，我们开发了一种有效的MW促进的Huisgen 1，在Cu（I）盐存在下的3-偶极环加成反应。所得的桥接CD衍生物与含有g（III）螯合物的磁共振成像造影剂（MRI CA）形成稳定的加合物。发现这些包合物与βCD形成的包合物相比稳定2至3个数量级，并且具有高弛豫值。

  DOI：

  10.1039/b812172a

文献信息

• New cyclodextrin dimers and trimers capable of forming supramolecular adducts with shape-specific ligands
  作者：Silvio Aime、Eliana Gianolio、Francesca Arena、Alessandro Barge、Katia Martina、George Heropoulos、Giancarlo Cravotto

  DOI：10.1039/b812172a

  日期：——

  supramolecular adducts. A series of CD dimers and trimers was prepared in good yields by carrying out the critical synthetic steps under power ultrasound (US) or microwave (MW) irradiation. Starting from azide and acetylenic CD derivatives, we exploited an efficient MW-promoted Huisgen 1,3-dipolar cycloaddition in the presence of Cu(I) salts. The resulting bridged CD derivatives gave stable adducts with m

  桥接的环糊精二聚体和三聚体（其中两个和三个疏水性腔非常靠近）显示出比亲代环糊精（CD）高得多的结合亲和力和分子选择性。通过将βCD单元与插入在不同位置（2-2'，3-2'，6-2'或6-2'-6''）的链节连接，并插入不同长度和形状的间隔物，可以合成多腔结构，精确定制以适合特定的客体分子。该酶模拟策略也可用于产生稳定的超分子加合物。通过在功率超声（US）或微波（MW）照射下进行关键的合成步骤，可以高收率制备一系列CD二聚体和三聚体。从叠氮化物和炔属CD衍生物开始，我们开发了一种有效的MW促进的Huisgen 1，在Cu（I）盐存在下的3-偶极环加成反应。所得的桥接CD衍生物与含有g（III）螯合物的磁共振成像造影剂（MRI CA）形成稳定的加合物。发现这些包合物与βCD形成的包合物相比稳定2至3个数量级，并且具有高弛豫值。