[4-[(1E,3E)-3-[3-[(1E)-2-[4-[N-ethyl-N-(2-hydroxyethyl)amino]phenyl]-ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-3-cyano-5,5-dimethyl-2(5H)-furanylidene]-propanedinitrile

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [4-[(1E,3E)-3-[3-[(1E)-2-[4-[N-ethyl-N-(2-hydroxyethyl)amino]phenyl]-ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-3-cyano-5,5-dimethyl-2(5H)-furanylidene]-propanedinitrile
• 英文别名: 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• 化学式: C₃₃H₃₆N₄O₂
• 分子量: 520.674
• InChiKey: PDXGCFOXCHHSNB-OVTKWXPJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-羟基-3-甲基-2-丁酮 在 sodium ethanolate 、 哌啶乙酸盐 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 [4-[(1E,3E)-3-[3-[(1E)-2-[4-[N-ethyl-N-(2-hydroxyethyl)amino]phenyl]-ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-3-cyano-5,5-dimethyl-2(5H)-furanylidene]-propanedinitrile
  参考文献：
  名称：

  Synthesis of an Isophorone‐Based Nonlinear Optical Chromophore

  摘要：

  The synthesis of a "CLD-type" nonlinear optical chromophore incorporating the isophorone unit to rigidize the polyene segment is described. The synthesis required seven steps with an overall yield of 17%.

  DOI：

  10.1081/scc-200030646

文献信息

• [EN] MOLECULES RELATED hERG Ion CHANNELS AND THE USE THEREOF<br/>[FR] MOLÉCULES ASSOCIÉES À DES CANAUX IONIQUES HERG ET LEUR UTILISATION
  申请人：CORNING INC

  公开号：WO2011081970A2

  公开（公告）日：2011-07-07

  Disclosed are compounds having structural formula (I, II) or a pharmaceutically acceptable sale, solvate, clathrate, or prodrug thereof, wherein R1, R2, R3, R6, R5, and R4 are defined herein. These compounds can be useful as therapeutic agents for modulating hERG ion channels, and for improving prevention and treatment of hERG associated cardiac repolarization disorders.
• Synthesis of an Isophorone‐Based Nonlinear Optical Chromophore
  作者：Matthew C. Davis、Andrew P. Chafin、Richard A. Hollins、Lawrence C. Baldwin、Eric D. Erickson、Peter Zarras、Elliott C. Drury

  DOI：10.1081/scc-200030646

  日期：2004.1.1

  The synthesis of a "CLD-type" nonlinear optical chromophore incorporating the isophorone unit to rigidize the polyene segment is described. The synthesis required seven steps with an overall yield of 17%.