(2R,3R)-2-(4-chlorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)-3-butyl methanesulfonate | 150852-14-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2R,3R)-2-(4-chlorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)-3-butyl methanesulfonate
• 英文别名: [(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] methanesulfonate
• CAS: 150852-14-5
• 化学式: C₁₃H₁₆ClN₃O₄S
• 分子量: 345.807
• InChiKey: OFJXTHZKRMITQG-ZWNOBZJWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (2R,3R)-2-(4-chlorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)-3-butyl methanesulfonate 、 氯化铵 生成 1-[[2-(4-Chlorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
  参考文献：
  名称：

  KONOSU, TOSHIYUKI;TAJIMA, YAWARA;TAKEDA, NORIKO;MIYAOKA, TAKEO;KASAHARA, +, CHEM. AND PHARM. BULL., 38,(1990) N, C. 2476-2486

  摘要：

  DOI：
• 作为产物：
  描述：

  (2R^*,3R^*)-2-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol 生成 (2R,3R)-2-(4-chlorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)-3-butyl methanesulfonate
  参考文献：
  名称：

  KONOSU, TOSHIYUKI;TAJIMA, YAWARA;TAKEDA, NORIKO;MIYAOKA, TAKEO;KASAHARA, +, CHEM. AND PHARM. BULL., 38,(1990) N, C. 2476-2486

  摘要：

  DOI：

文献信息

• Optically active tetrazole compounds, and fungicidal compositions thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US05371100A1

  公开（公告）日：1994-12-06

  An optically active azole compound of the formula (I): ##STR1## wherein R.sup.1 and R.sup.2 are independently a hydrogen atom, a halogen atom, a haloalkyl group, a haloalkoxy group or an optionally substituted nitrogen-containing heterocyclic group; R.sup.3 is a hydrogen atom or an acyl group; Q is CH or N; --NA is a nitrogen-containing aromatic five-membered heterocyclic group having at least two adjacent nitrogen atoms as the ring-constituting atoms which may be substituted, or an aromatic condensed heterocyclic group having two or more nitrogen atoms as the ring-constituting atoms which may be substituted; and (R) shows that the carbon atom marked with (R) has R-configuration; provided that either of R.sup.1 and R.sup.2 is an optionally substituted nitrogen-containing heterocyclic group when --NA is an 1H-1,2,4-triazol-1-yl group, or a salt thereof, which is useful as an antifungal agent.

  化合物(I)是一种具有光学活性的唑类化合物，其化学式为：##STR1## 其中，R.sup.1和R.sup.2独立地表示氢原子、卤素原子、卤代烷基、卤代氧基或可选地取代的含氮杂环基团；R.sup.3表示氢原子或酰基基团；Q表示CH或N；--NA表示至少具有两个相邻氮原子作为环构成原子的含氮芳香五元杂环基团，其可以被取代，或者是具有两个或更多氮原子作为环构成原子的芳香并环杂环基团，其可以被取代；(R)表示标有(R)的碳原子具有R-构型；但当--NA为1H-1,2,4-三唑-1-基团时，R.sup.1和R.sup.2中的任意一个可以是可选地取代的含氮杂环基团。该化合物或其盐可用作抗真菌剂。
• Optically active azole compounds and their production
  申请人：Takeda Chemical Industries Ltd.

  公开号：US05495024A1

  公开（公告）日：1996-02-27

  An optically active azole compound of the formula (I): ##STR1## wherein R.sup.1 and R.sup.2 are independently a hydrogen atom, a halogen atom, a haloalkyl group, a haloalkoxy group or an optionally substituted nitrogen-containing heterocyclic group; R.sup.3 is a hydrogen atom or an acyl group; Q is CH or N; ##STR2## is a nitrogen-containing aromatic five-membered heterocyclic group having at least two adjacent nitrogen atoms as the ring-constituting atoms which may be substituted, or an aromatic condensed heterocyclic group having two or more nitrogen atoms as the ring-constituting atoms which may be substituted; and (R) shows that the carbon atom marked with (R) has R-configuration; provided that either of R.sup.1 and R.sup.2 is an optionally substituted nitrogen-containing heterocyclic group when ##STR3## is an 1H-1,2,4-triazol-1-yl group, or a salt thereof, which is useful as an antifungal agent.

  式(I)的光学活性唑类化合物：##STR1## 其中，R.sup.1和R.sup.2独立地为氢原子、卤素原子、卤代烷基、卤代氧基或可选地取代的含氮杂环基团；R.sup.3为氢原子或酰基基团；Q为CH或N; ##STR2## 为至少具有两个相邻氮原子作为环构成原子的含氮芳香五元杂环基团，其可以被取代，或具有两个或更多氮原子作为环构成原子的芳香并环杂环基团，其可以被取代；(R)表示标记有(R)的碳原子具有R-构型；前提是，当##STR3##为1H-1,2,4-三唑-1-基团时，R.sup.1和R.sup.2中的任一种是可选地取代的含氮杂环基团，或其盐，作为抗真菌剂有用。
• Optically active azole compounds, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0548553A1

  公开（公告）日：1993-06-30

  An optically active azole compound of the formula (I): wherein R¹ and R² are independently a hydrogen atom, a halogen atom, a haloalkyl group, a haloalkoxy group or an optionally substituted nitrogen-containing heterocyclic group; R³ is a hydrogen atom or an acyl group; Q is CH or N; is a nitrogen-containing aromatic five-membered heterocyclic group having at least two adjacent nitrogen atoms as the ring-constituting atoms which may be substituted, or an aromatic condensed heterocyclic group having two or more nitrogen atoms as the ring-constituting atoms which may be substituted; and (R) shows that the carbon atom marked with (R) has R-configuration; provided that either of R¹ and R² is an optionally substituted nitrogen-containing heterocyclic group when is an 1H-1,2,4-triazol-1-yl group, or a salt thereof, which is useful as an antifungal agent.

  式 (I) 的光学活性唑类化合物： 其中 R¹ 和 R² 独立地为氢原子、卤素原子、卤代烷基、卤代烷氧基或任选取代的含氮杂环基团；R³ 为氢原子或酰基；Q 为 CH 或 N； 是含氮芳香五元杂环基团，其至少有两个相邻的氮原子作为可被取代的成环原子，或者是含两个或两个以上氮原子作为可被取代的成环原子的芳香缩合杂环基团；且 (R) 表示标有 (R) 的碳原子具有 R 构型；条件是 R¹ 和 R² 中的任一基团在以下情况下是任选取代的含氮杂环基团： 1. 是 1H-1,2,4-三唑-1-基团或其盐，可用作抗真菌剂。
• KONOSU, TOSHIYUKI;TAJIMA, YAWARA;TAKEDA, NORIKO;MIYAOKA, TAKEO;KASAHARA, +, CHEM. AND PHARM. BULL., 38,(1990) N, C. 2476-2486
  作者：KONOSU, TOSHIYUKI、TAJIMA, YAWARA、TAKEDA, NORIKO、MIYAOKA, TAKEO、KASAHARA, +

  DOI：——

  日期：——
• US5371100A
  申请人：——

  公开号：US5371100A

  公开（公告）日：1994-12-06