2-((4-chlorophenyl)thio)-8-hydroxynaphthalene-1,4-dione

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-((4-chlorophenyl)thio)-8-hydroxynaphthalene-1,4-dione
• 英文别名: 2-(4-Chlorophenyl)sulfanyl-8-hydroxy-naphthalene-1,4-dione；2-(4-chlorophenyl)sulfanyl-8-hydroxynaphthalene-1,4-dione
• 化学式: C₁₆H₉ClO₃S
• 分子量: 316.765
• InChiKey: VWHVUBLELAIHHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,3-dichloro-5-hydroxy-2,3-dihydro-[1,4]naphthoquinone 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 1.75h， 生成 2-((4-chlorophenyl)thio)-8-hydroxynaphthalene-1,4-dione
  参考文献：
  名称：

  Synthesis, molecular docking, and biological activity of thioether derived from juglone in preclinical models of chronic myeloid leukemia

  摘要：

  DOI：

  10.1016/j.comtox.2021.100197

文献信息

• Synthesis and antifungal activity of 2/3-arylthio- and 2,3-bis(arylthio)-5-hydroxy-/5-methoxy-1,4-naphthoquinones
  作者：Chung-Kyu Ryu、Ju-Yeon Shim、Mi Jin Chae、Ik Hwa Choi、Ja-Young Han、Ok-Jai Jung、Jung Yoon Lee、Seong Hee Jeong

  DOI：10.1016/j.ejmech.2004.12.004

  日期：2005.5

  2/3-Arylthio- and 2,3-bis(arylthio)-5-hydroxy-/5-methoxy-1,4-naphthoquinones 5-9 were synthesized and tested for in vitro antifungal activity against Candida species and Aspergillus niger. The synthesized compounds 5-9 generally showed good activities against Candida albicans and C tropicalis. The results suggest that the 1,4-naphthoquinones 5-9 would be potent antifungal agents. (c) 2005 Elsevier SAS. All rights reserved.
• Synthesis, molecular docking, and biological activity of thioether derived from juglone in preclinical models of chronic myeloid leukemia
  作者：Adrhyann J. de S. Portilho、Carinne B. S. M. R. Gomes、Caroline S. Moreira、Luana da S. M. Forezi、Pâmella S. Cordeiro、Vanessa do Nascimento、Julio P. Daniel、Marne C. Vasconcellos、Maria E. A. de Moraes、Caroline de F. A. Moreira-Nunes、Vitor F. Ferreira、Raquel C. Montenegro、David R. da Rocha

  DOI：10.1016/j.comtox.2021.100197

  日期：2021.11