mono[6-deoxy-6-(pentacosa-10,12-diynyl amidomethyl)]-β-cyclodextrin | 1609153-38-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: mono[6-deoxy-6-(pentacosa-10,12-diynyl amidomethyl)]-β-cyclodextrin
• 英文别名: N-[[(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]methyl]pentacosa-10,12-diynamide
• CAS: 1609153-38-9
• 化学式: C₆₇H₁₁₁NO₃₅
• 分子量: 1490.6
• InChiKey: YRGSIWAMLRVQFQ-WZEKRZLISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.7
• 重原子数：
  103
• 可旋转键数：
  27
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  563
• 氢给体数：
  21
• 氢受体数：
  35

反应信息

• 作为产物：
  描述：

  单-6-O-氨基-Β-环糊精 、 N-succinimidyl 10,12-pentacosadiynoic acid ester 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以76.3%的产率得到mono[6-deoxy-6-(pentacosa-10,12-diynyl amidomethyl)]-β-cyclodextrin
  参考文献：
  名称：

  Supramolecular self-assembled aggregates formed by pentacosa-10,12-diynyl amidomethyl-β-cyclodextrin

  摘要：

  Mono[6-deoxy-6-(pentacosa-10,12-diynyl amidomethyl)]-beta-cyclodextrin was successfully synthesized by reacting mono-6-amino-6-deoxy-beta-cyclodextrin with N-hydroxysuccinimide ester of 10,12-pentacosadiynoic acid in DMF. The modified beta-cyclodextrin self-assembled and aggregated to form a worm-like supramolecular structure, and the novel supramolecular aggregates were studied using 2D nuclear magnetic resonance spectroscopy, X-ray powder diffraction, thermogravimetry, and electron microscopy. Interestingly, the synthesized pentacosa-10,12-diynyl amidomethyl-beta-cyclodextrin formed columnar type self-aggregates and it was clearly differentiated from cage-like structure of native beta-cyclodextrin. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2014.03.022

文献信息

• Supramolecular self-assembled aggregates formed by pentacosa-10,12-diynyl amidomethyl-β-cyclodextrin
  作者：Eunae Cho、Hwanhee Kim、Jee Eun Yang、Bong-Hyun Jun、Seung R. Paik、Seunho Jung

  DOI：10.1016/j.carres.2014.03.022

  日期：2014.6

  Mono[6-deoxy-6-(pentacosa-10,12-diynyl amidomethyl)]-beta-cyclodextrin was successfully synthesized by reacting mono-6-amino-6-deoxy-beta-cyclodextrin with N-hydroxysuccinimide ester of 10,12-pentacosadiynoic acid in DMF. The modified beta-cyclodextrin self-assembled and aggregated to form a worm-like supramolecular structure, and the novel supramolecular aggregates were studied using 2D nuclear magnetic resonance spectroscopy, X-ray powder diffraction, thermogravimetry, and electron microscopy. Interestingly, the synthesized pentacosa-10,12-diynyl amidomethyl-beta-cyclodextrin formed columnar type self-aggregates and it was clearly differentiated from cage-like structure of native beta-cyclodextrin. (C) 2014 Elsevier Ltd. All rights reserved.