| 82352-71-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 82352-71-4
• 化学式: C₁₉H₁₈NO₄S
• 分子量: 356.422
• InChiKey: FIHGYFNAZLSSRN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  83.27
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 β-环糊精 作用下， 生成 1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline]-6-sulphonate
  参考文献：
  名称：

  用β-环糊精评价6-SO3--螺吡喃热异构化速率常数的方法

  摘要：

  1',3',3'-三甲基-螺[2H-1-苯并吡喃-2,2'-二氢吲哚]-6-磺酸在其螺（SP）和部花青（MC）形式之间的热异构化被分光光度法跟踪通过使用β-环糊精作为异构化反应的控制。MC → SP 的热异构化速率常数估计为 2.27 × 10-3 s-1，SP → MC 为 3.03 × 10-3 s-1。

  DOI：

  10.1246/cl.1995.1061
• 作为产物：
  描述：

  1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline]-6-sulphonate 在 β-环糊精 作用下， 生成
  参考文献：
  名称：

  用β-环糊精评价6-SO3--螺吡喃热异构化速率常数的方法

  摘要：

  1',3',3'-三甲基-螺[2H-1-苯并吡喃-2,2'-二氢吲哚]-6-磺酸在其螺（SP）和部花青（MC）形式之间的热异构化被分光光度法跟踪通过使用β-环糊精作为异构化反应的控制。MC → SP 的热异构化速率常数估计为 2.27 × 10-3 s-1，SP → MC 为 3.03 × 10-3 s-1。

  DOI：

  10.1246/cl.1995.1061

文献信息

• Investigation of the Pressure Effects on Inclusion Equilibria of Substituted Phenols with β- and γ-Cyclodextrins
  作者：Yoshimi Sueishi、Shotaro Itami

  DOI：10.1524/zpch.217.6.677.20440

  日期：2003.6.1

  The effects of pressure were examined for the inclusion complexation of β- and γ-cyclodextrins (CDs) with 4-substituted phenols. The reaction volume for the CD inclusion complexation with 4-substituted phenols, which is the change in volume accompanied by CD inclusion, was estimated from the pressure dependence of the inclusion equilibria. The reaction volumes estimated for the phenols/β-CD system were positive values in the range of 2.5 and 14.0cm³mol⁻¹, while those for the phenols/γ-CD system were negative in the range of −11.8 and −0.8cm³mol⁻¹. The difference in the reaction volumes for the inclusion complexation of β- and γ-CDs is explained in terms of the difference in the number of water molecules repelled from the CD cavity. Based on the results, the inclusion behavior of CD complexation is discussed.

  本研究考察了压力对β-和γ-环糊精（CDs）与4-取代酚类物质形成包合物的影响。通过包合平衡的压力依赖性，估算了CD与4-取代酚类物质形成包合物时的反应体积，即CD包合反应引起的体积变化。对于酚类物质/β-CD系统，估算得到的反应体积为正值，范围在2.5和14.0cm³mol^-1之间，而对于酚类物质/γ-CD系统，估算得到的反应体积为负值，范围在-11.8和-0.8cm³mol^-1之间。β-和γ-环糊精包合物形成反应体积的差异可以解释为CD空腔内排斥的水分子数量差异。基于实验结果，讨论了CD包合反应的包合行为。

• Rate control by restricting mobility of substrate in specific reaction field. Negative photochromism of water-soluble spiropyran in AOT reversed micelles
  作者：Junzo Sunamoto、Kiyoshi Iwamoto、Masashi Akutagawa、Masahiro Nagase、Hiroki Kondo

  DOI：10.1021/ja00382a027

  日期：1982.9
• Complexation of phenols with β- and γ-cyclodextrins: determination of the association constants by using the isomerization of spiropyran
  作者：Yoshimi Sueishi、Tamami Miyakawa

  DOI：10.1002/(sici)1099-1395(199907)12:7<541::aid-poc156>3.0.co;2-8

  日期：1999.7

  As a chemical indicator, the isomerization rate of so-called 6-SO3--spiropyran was used to estimate the equilibrium constants for the inclusion complex formation of beta- and gamma-cyclodextrins (beta and gamma-CDs). The association constants for inclusion complexes of beta- and gamma-CDs with various kinds of phenols were determined. It was found that beta- and gamma-CDs form 1:1 and 1:2 inclusion complexes with phenols, respectively. The substituent effects on the association constants for the 4-substituted phenols-beta-CD system can be interpreted in terms of the geometry of the inclusion complex. The magnitude of the association constants for the inclusion complex is related to molecular polarizability of the guest molecule. Based on the results, the dominant factor for CD complexation with phenols is discussed. Copyright (C) 1999 John Wiley & Sons, Ltd.