[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxycarbonyl]phenyl]boronic acid | 1550000-22-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxycarbonyl]phenyl]boronic acid
• CAS: 1550000-22-0
• 化学式: C₄₃H₆₅BO₃₃
• 分子量: 1120.78
• InChiKey: MDIYGKRPTLINFK-BOXXCPNZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.51
• 重原子数：
  77
• 可旋转键数：
  10
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  521
• 氢给体数：
  19
• 氢受体数：
  33

反应信息

• 作为产物：
  描述：

  α-环糊精 、 4-甲酰氯苯硼酸 在 吡啶 作用下， 以11%的产率得到[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxycarbonyl]phenyl]boronic acid
  参考文献：
  名称：

  Sugar-Sensitive Supramolecular Structures Based on Phenylboronic Acid-Modified Cyclodextrins

  摘要：

  超分子结构由苯硼酸修饰的环糊精（PBA-CyDs）发展而来。使用二维（2D）核磁共振和粉末X射线衍射技术证明了PBA部分与CyD空腔之间的分子间相互作用。PBA-α-CyD形成了一个头对尾的超分子聚合物，而PBA-β-CyD则形成了一个头对头的二聚体。由于硼酸糖相互作用，超分子结构在糖的存在下会分解。

  DOI：

  10.1248/cpb.c13-00542

文献信息

• Sugar-Sensitive Supramolecular Structures Based on Phenylboronic Acid-Modified Cyclodextrins
  作者：Kiminobu Nakamura、Tomohiro Seki、Yuya Egawa、Ryotaro Miki、Yoshiki Oda、Takashi Yamanoi、Toshinobu Seki

  DOI：10.1248/cpb.c13-00542

  日期：——

  Supramolecular structures were developed from phenylboronic acid-modified cyclodextrins (PBA-CyDs). The intermolecular interaction between the PBA moiety and the CyD cavity was proved using two dimensional (2D)-NMR and powder X-ray diffraction techniques. PBA-α-CyD formed a head-to-tail supramolecular polymer, whereas PBA-β-CyD formed a head-to-head dimer. The supramolecular structures were disintegrated in the presence of sugars owing to the resulting boronate sugar interactions.

  超分子结构由苯硼酸修饰的环糊精（PBA-CyDs）发展而来。使用二维（2D）核磁共振和粉末X射线衍射技术证明了PBA部分与CyD空腔之间的分子间相互作用。PBA-α-CyD形成了一个头对尾的超分子聚合物，而PBA-β-CyD则形成了一个头对头的二聚体。由于硼酸糖相互作用，超分子结构在糖的存在下会分解。