bis(2(I)-O-cyclomaltoheptaosyl)-1,6-hexa-2,4-diyne | 1093098-25-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: bis(2(I)-O-cyclomaltoheptaosyl)-1,6-hexa-2,4-diyne
• 英文别名: bis(2'-O-cyclomaltoheptaosyl)-1,6-hexa-2,4-diyne；(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,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[6-[[(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]oxy]hexa-2,4-diynoxy]-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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
• CAS: 1093098-25-9
• 化学式: C₉₀H₁₄₂O₇₀
• 分子量: 2344.08
• InChiKey: NDKHMDDVYRWZBP-PXLATGSOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -28.7
• 重原子数：
  160
• 可旋转键数：
  19
• 环数：
  42.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  1090
• 氢给体数：
  40
• 氢受体数：
  70

反应信息

• 作为产物：
  描述：

  2^I-O-propargylcyclomaltoheptaose 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以98%的产率得到bis(2(I)-O-cyclomaltoheptaosyl)-1,6-hexa-2,4-diyne
  参考文献：
  名称：

  β-环糊精二聚体通过其次要表面与刚性间隔臂相连，作为胆汁盐的宿主

  摘要：

  报道了一种方便合成的β-环糊精二聚体，其中两个环糊精单元通过较短的刚性链通过其次级侧连接。化合物hexa-2,4-diynediyl-和1,4-phenylenediethyne-briged的β-环糊精二聚体是通过Pd介导的氧化均相和杂偶合反应从单-2- O-炔丙基-β-环糊精以高收率获得的。等温滴定量热法和NMR光谱（PGSE和2D-ROESY）被用来确定热力学参数（ķ，Δ ħ，和Ť Δ小号°）用于将此类β-环糊精二聚体与胆酸钠，脱氧胆酸盐和鹅脱氧胆酸盐进行络合，并估算超分子结构的大小。相对于天然β-环糊精，胆汁盐的结合增强。尽管鹅去氧胆酸盐以1：1的方式结合，但是胆酸盐和脱氧胆酸盐以1：2的顺序方式结合。

  DOI：

  10.1021/la201180u

文献信息

• Synthesis of a β-cyclodextrin derivative bearing an azobenzene group on the secondary face
  作者：Juan M. Casas-Solvas、Antonio Vargas-Berenguel

  DOI：10.1016/j.tetlet.2008.09.032

  日期：2008.11

  An oxidative coupling Sonogashira-type reaction has been used to synthesize a beta-cyclodextrin derivative bearing an azobenzene group on the secondary face for the first time starting from a beta-cyclodextrin propargylated at one of its C-2 positions. The de-O-propargylation reaction and the formation of an oxidative homocoupling dimer were found to compete with the desired product. under several Sonogashira-type reaction conditions. However, the use of a diluted reductive atmosphere of H-2 avoided the former and diminished the latter. (C) 2008 Elsevier Ltd. All rights reserved.