4-Chlor-1-(4-propylphenyl)-butan-1-on | 215780-58-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Chlor-1-(4-propylphenyl)-butan-1-on
• 英文别名: 4-Chloro-1-(4-propylphenyl)butan-1-one
• CAS: 215780-58-8
• 化学式: C₁₃H₁₇ClO
• 分子量: 224.73
• InChiKey: IPSPUVRKMQKJKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  α,α-二苯基-4-哌啶甲醇 、 4-Chlor-1-(4-propylphenyl)-butan-1-on 生成 4-(4'-(hydroxy(diphenyl)methyl)piperidin-1-yl)-1-(4-n-propylphenyl)butan-1-one
  参考文献：
  名称：

  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2

  摘要：

  The active site topology, substrate specificity, and biological roles of the human cytochrome P450 CYP2J2, which is mainly expressed in the cardiovascular system, are poorly known even though recent data suggest that it Could be a novel biomarker and potential target for therapy of human cancer. This paper reports a first series of high-affinity, selective CYP2J2 inhibitors that are related to terfenadine, with K-i values as low as 160 nM, that should be useful tools to determine the biological roles of CYP2J2. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.004
• 作为产物：
  描述：

  正丙基苯 、 4-氯丁酰氯 生成 4-Chlor-1-(4-propylphenyl)-butan-1-on
  参考文献：
  名称：

  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2

  摘要：

  The active site topology, substrate specificity, and biological roles of the human cytochrome P450 CYP2J2, which is mainly expressed in the cardiovascular system, are poorly known even though recent data suggest that it Could be a novel biomarker and potential target for therapy of human cancer. This paper reports a first series of high-affinity, selective CYP2J2 inhibitors that are related to terfenadine, with K-i values as low as 160 nM, that should be useful tools to determine the biological roles of CYP2J2. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.004

文献信息

• SELECTIVE PREPARATION OF OXACYCLIC AND LINEAR PHOSPHONATES AND THE EFFECT OF DIETHYL PHOSPHONATE GROUP ON SPECTROSCOPIC DETERMINATION OF THE STRUCTURES
  作者：Jen-Wen Yu、Steve K. Huang

  DOI：10.1080/10426509708031600

  日期：1997.12.1

  of oxacyclic phosphonate, with little effect from the phenyl and p-substituted phenyl groups. The phosphonate group with two ethoxy groups hovered over the THF-ring, thus presenting a complex 1H & 13C NMR spectra. The results indicated that the phenyl group stretched out and away from the THF-ring, thus exerting little electronic influence on the oxacyclic ring. For linear phosphonate 3, McLafferty

  摘要 描述了通过交替单一方法的合成条件形成氧杂环或线性膦酸酯。使用 IR、MS、1H 和 13C NMR 对这两种异构的氧杂环和线性膦酸酯 2 和 3 进行结构鉴定。1H 和 13C NMR 光谱数据（即化学位移和偶联常数）表明，膦酸酯基团是氧杂环膦酸酯构象的主要因素，苯基和对取代苯基的影响很小。具有两个乙氧基的膦酸酯基团悬停在 THF 环上，从而呈现复杂的 1H 和 13C NMR 光谱。结果表明，苯基伸出并远离 THF 环，因此对氧杂环的电子影响很小。对于线性膦酸酯 3，在质量碎片中观察到具有 C = O 和 P = O 基团的 McLafferty 重排。光谱数据提供了鉴定这些膦酸盐的信息。