3-methylspiro-[4H-1,2-oxazole-5,5',6,7,8,9-tetrahydrobenzo[7]annulene]

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 3-methylspiro-[4H-1,2-oxazole-5,5',6,7,8,9-tetrahydrobenzo[7]annulene]
• 英文别名: 3-methylspiro[4H-1,2-oxazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
• 化学式: C₁₄H₁₇NO
• 分子量: 215.295
• InChiKey: AKXAFUPRQSRNLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-苯并环庚酮 在 N-hydroxyiminoyl chloride 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 3-methylspiro-[4H-1,2-oxazole-5,5',6,7,8,9-tetrahydrobenzo[7]annulene]
  参考文献：
  名称：

  Synthesis of functionalized 2-isoxazolines as three-dimensional fragments for fragment-based drug discovery

  摘要：

  The design of new sp(3) and spiro-enriched fragments has been achieved from 1,3-dipolar cycloaddition between alkenes and chloro-oximes. The selection of reagents was performed to afford a panel of 2-isoxazoline-containing fragments that show desirable three dimensional (3D) characteristics to allow the probing of biologically-relevant chemical space. Principal moments of inertia (PMI) were calculated to evaluate the 3D diversity. The resulting 3D fragments with suitable physicochemical properties, especially a good solubility, will be used to improve the hit rate of our fragment-based screening. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.05.035

文献信息

• FUNGICIDAL MIXTURES
  申请人：Gregory Vann

  公开号：US20100240619A1

  公开（公告）日：2010-09-23

  Disclosed is a fungicidal composition comprising (a) at least one compound selected from the compounds of Formula 1 N-oxides, and salts thereof, wherein R 1 , R 2 , A, G, W, Z 1 , X, J, and n are as defined in the disclosure, and (b) at least one additional fungicidal compound. Also disclosed is a method for controlling plant diseases caused by fungal plant pathogens comprising applying to the plant or portion thereof, or to the plant seed, a fungicidally effective amount of the aforesaid composition. Also disclosed is a composition comprising component (a) of aforesaid composition and at least one insecticide. Also disclosed are compounds of Formula 1A, 1B and 1C, wherein R 1 , R 2 , A, G, W, Z 1 , X, J, n, Z 3 , M and J 1 are as defined in the disclosure.

  公开了一种含真菌化合物，包括：(a)至少一种选自公式1 N-氧化物的化合物，以及它们的盐类，其中R1，R2，A，G，W，Z1，X，J和n如公开所述定义，以及（b）至少一种额外的含真菌化合物。还公开了一种控制由真菌植物病原体引起的植物病害的方法，包括将有效量的前述组合物施用于植物或其部分，或施用于植物种子。还公开了一种组合物，包括前述组合物的组分(a)和至少一种杀虫剂。还公开了公式1A，1B和1C的化合物，其中R1，R2，A，G，W，Z1，X，J，n，Z3，M和J1如公开所述定义。
• FUNGICIDAL AZOCYCLIC AMIDES
  申请人：E I DU PONT DE NEMOURS AND COMPANY

  公开号：US20140081027A1

  公开（公告）日：2014-03-20

  Disclosed are compounds of Formulae 1, 1A, 1B and 1C including all geometric and stereoisomers, N-oxides, and salts thereof, wherein R 1 , R 2 , R 4a1 , R 4a2 , A, A a , G, M, W, Z 1 , Z 3 , X, J, J 1 and n are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention.

  本发明公开了公式1、1A、1B和1C的化合物，包括所有的几何和立体异构体、N-氧化物和其盐，其中R1、R2、R4a1、R4a2、A、Aa、G、M、W、Z1、Z3、X、J、J1和n的定义如本文所述。本发明还公开了含有公式1的化合物的组合物，并且公开了一种通过施用本发明中化合物或组合物的有效量来控制由真菌病原体引起的植物病害的方法。
• Fungicidal Azocyclic Amides
  申请人：Pasteris Robert James

  公开号：US20090156592A1

  公开（公告）日：2009-06-18

  Disclosed are compounds of Formulae 1, 1A, 1B and 1C including all geometric and stereoisomers, N-oxides, and salts thereof, wherein R 1 , R 2 , R 4a1 , R 4a2 , A, A a , G, M, W, Z 1 , Z 3 , X, J, J 1 and n are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention.

  本发明涉及化合物1、1A、1B和1C，包括所有的几何和立体异构体、N-氧化物和其盐，其中R1、R2、R4a1、R4a2、A、Aa、G、M、W、Z1、Z3、X、J、J1和n如本公开中所定义。本发明还涉及含有化合物1的组合物，并且涉及应用本发明中的化合物或组合物的有效量来控制由真菌病原体引起的植物病害的方法。
• 1-[2-[3,5-SUBSTITUTED-1H-PYRAZOL-1-YL]ACETYL]-4-PIPERIDINE-CARBONITRILE AND -CARBOTHIAMIDE DERIVATIVES AS INTERMEDIATES IN THE PREPARATION OF FUNGICIDES FOR CROP PROTECTION
  申请人：E. I. du Pont de Nemours and Company

  公开号：EP3239145A1

  公开（公告）日：2017-11-01

  1-[2-[3,5-substituted-1H-pyrazol-1-yl]acetyl]-4-piperidine-carbonitrile and -carbothiamide derivatives of formula 1B as intermediates in the preparation of fungicides for crop protection. Preferred final compounds prepared therefrom are e.g. 4-[4-[4,5-dihydro-5-phenyl-3-isoxazolyl]-2-thiazolyl]-1-[[1H-pyrazol-1-yl]acetyl]piperidine derivatives.

  1-[2-[3,5-取代的-1H-吡唑-1-基]乙酰基]-4-哌啶-甲腈和式 1B 的-羧噻嗪衍生物，作为制备作物保护用杀菌剂的中间体。 由此制备的优选最终化合物如 4-[4-[4,5-二氢-5-苯基-3-异恶唑基]-2-噻唑基]-1-[[1H-吡唑-1-基]乙酰基]哌啶衍生物。
• 1-(acetyl)-piperidine and 1-(acetyl)-piperazine derivatives as fungicides for use in plant protection
  申请人：E. I. du Pont de Nemours and Company

  公开号：EP2049111B1

  公开（公告）日：2017-05-24