15-Methyl-1-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid | 897935-19-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 15-Methyl-1-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
• CAS: 897935-19-2
• 化学式: C₁₈H₁₅NO₄
• 分子量: 309.321
• InChiKey: BHVQUZCUWZEIOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-氨基噻唑 、 15-Methyl-1-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 12.0h， 生成 15-methyl-1-nitro-N-(1,3-thiazol-2-yl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxamide
  参考文献：
  名称：

  Discovery of novel dihydro-9,10-ethano-anthracene carboxamides as glucocorticoid receptor modulators

  摘要：

  A series of dihydro-9,10-ethano-anthracene-11-carboxamides as novel glucocorticoid receptor modulators is reported. SAR exploration identified compounds from this series displaying a promising dissociation pro. le in discriminating between transrepression and transactivation activities. 17a is a partial agonist of GR-mediated transactivation which elicits potent and efficacious transrepression in reporter gene assays. A hypothetical binding mode is provided which accounts for the induction of functional activity by a bridgehead methyl group. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.006
• 作为产物：
  描述：

  甲基丙烯酸 、 9-硝基蒽 以 硝基苯 为溶剂， 生成 15-methyl-8-nitrotetracyclo[6.6.2.0(2,7).0(9,14)]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid 、 15-Methyl-1-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
  参考文献：
  名称：

  Discovery of novel dihydro-9,10-ethano-anthracene carboxamides as glucocorticoid receptor modulators

  摘要：

  A series of dihydro-9,10-ethano-anthracene-11-carboxamides as novel glucocorticoid receptor modulators is reported. SAR exploration identified compounds from this series displaying a promising dissociation pro. le in discriminating between transrepression and transactivation activities. 17a is a partial agonist of GR-mediated transactivation which elicits potent and efficacious transrepression in reporter gene assays. A hypothetical binding mode is provided which accounts for the induction of functional activity by a bridgehead methyl group. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.006

文献信息

• US7361654B2
  申请人：——

  公开号：US7361654B2

  公开（公告）日：2008-04-22