6-(10-N-isoalloxazinomethyl)-β-cyclodextrin | 138233-95-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6-(10-N-isoalloxazinomethyl)-β-cyclodextrin
• 英文别名: 10-[[(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]benzo[g]pteridine-2,4-dione
• CAS: 138233-95-1
• 化学式: C₅₂H₇₄N₄O₃₆
• 分子量: 1331.16
• InChiKey: OVFUVDSIYYNRIW-CXFQCZIISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.62
• 重原子数：
  92.0
• 可旋转键数：
  8.0
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  614.46
• 氢给体数：
  21.0
• 氢受体数：
  39.0

反应信息

• 作为产物：
  描述：

  5,5-二羟基六氢嘧啶-2,4,6-三酮 、 mono-6-deoxy-6-(1,2-diamino)-β-cyclodextrin 在 盐酸 作用下， 以 水 为溶剂， 反应 0.25h， 以25%的产率得到6-(10-N-isoalloxazinomethyl)-β-cyclodextrin
  参考文献：
  名称：

  Artificial redox enzymes. 1. Synthetic strategies

  摘要：

  Organic models of flavoenzymes consist of a binding site covalently attached to a flavin derivative acting as the catalytic site. The earlier reported synthesis of such a model using alpha-cyclodextrin as the binding site proved to be difficult to reproduce with beta-cyclodextrin. The synthetic strategy involved attaching a fully constructed riboflavin onto a cyclodextrin by a nucleophilic reaction. Riboflavin was found to decompose under the reaction conditions. A new method for the synthesis of flavocyclodextrins involving construction of the flavin moiety onto cyclodextrin is convenient and can be used to synthesize 6-flavocyclodextrins and 2-flavocyclodextrins.

  DOI：

  10.1021/jo00027a031