1-(4-chlorophenyl)-4,4-dimethylpentan-1-one | 90477-48-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-chlorophenyl)-4,4-dimethylpentan-1-one
• CAS: 90477-48-8
• 化学式: C₁₃H₁₇ClO
• 分子量: 224.73
• InChiKey: UTYPSIYGNYSPLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  4
• 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：

  1-(4-chlorophenyl)-4,4-dimethylpentan-1-one 在 溴 作用下， 以 二氯甲烷 为溶剂， 生成 2-bromo-1-(4-chlorophenyl)-4,4-dimethylpentan-1-one
  参考文献：
  名称：

  Discovery and SAR of small molecule PAR1 antagonists

  摘要：

  High-throughput screening resulted in the identication of a small molecule inhibitor of PAR1. Optimisation of the initial hit led to the discovery of compounds 34 and 49, which displayed antithrombotic activity in an arteriovenous shunt model in the rat after iv administration. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.072
• 作为产物：
  描述：

  (E)-1-(4-chlorophenyl)-4,4-dimethylpent-2-en-1-one 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以45%的产率得到1-(4-chlorophenyl)-4,4-dimethylpentan-1-one
  参考文献：
  名称：

  Structure–activity relationship of uniconazole, a potent inhibitor of ABA 8′-hydroxylase, with a focus on hydrophilic functional groups and conformation

  摘要：

  The plant growth retardant S-(+)-uniconazole (UNI-OH) is a strong inhibitor of abscisic acid (ABA) 8'-hydroxylase, a key enzyme in the catabolism of ABA, a plant hormone involved in stress tolerance, stomata] closure, flowering, seed dormancy, and other physiological events. In the present study, we focused on the two polar sites of UNI-OH and synthesized 3- and 2 ''-modified analogs. Conformational analysis and an in vitro enzyme inhibition assay yielded new findings on the structure-activity relationship of UNI-OH: (1) by substituting imidazole for triazole, which increases affinity to heme iron, we identified a more potent compound, IMI-OH; (2) the polar group at the 3-position increases affinity for the active site by electrostatic or hydrogen-bonding interactions; (3) the conformer preference for a polar environment partially contributes to affinity for the active site. These findings should be useful for designing potent azole-containing specific inhibitors of ABA 8'-hydroxylase. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.019

文献信息

• HOMOPIPERONY LAMINE COMPOUND AND USE THEREOF
  申请人：SINOCHEM CORPORATION

  公开号：US20150225378A1

  公开（公告）日：2015-08-13

  The invention discloses a homopiperony lamine compound which has a structural general formula I as follows as shown in the specification: wherein definitions of substituents in the formula are as shown in the specification. The compound shown as the general formula I has broad-spectrum bactericidal and insecticidal activity in the field of agriculture. The compound shown as the general formula I has a good prevention effect on various germs such as cucumber downy mildew, wheat powdery mildew, puccinia sorghi, rice blast and cucumber gray mold, and particularly, still has the good prevention and control effect on the cucumber downy mildew, the puccinia sorghi and the wheat powdery mildew at a lower dosage. At the same time, a part of compound has better insecticidal activity, and can be used for preventing and controlling various insect pests such as diamondback moths, myzus persicae, armyworms and tetranychus cinabarinus boisdu.

  该发明公开了一种具有如下结构通式I的吗啡啶胺化合物，其中通式中的取代基定义如说明书所示。所示通式I的化合物在农业领域具有广谱的杀菌和杀虫活性。所示通式I的化合物对黄瓜霜霉病、小麦白粉病、玉米锈病、水稻稻瘟病和黄瓜灰霉病等各种细菌具有良好的防治效果，特别是在较低剂量下对黄瓜霜霉病、玉米锈病和小麦白粉病仍具有良好的防治效果。同时，部分化合物具有更好的杀虫活性，可用于预防和控制菜青虫、桃蚜、军虫和赤蜘蛛等各种昆虫害虫。
• PYRAZOLYL PYRIMIDINAMINE COMPOUND AND APPLICATION THEREOF
  申请人：SHENYANG SINOCHEM AGROCHEMICALS R&D CO., LTD.

  公开号：US20160332991A1

  公开（公告）日：2016-11-17

  Disclosed are pyrazolyl pyrimidinamine compounds with structures as shown in Formula I: The definitions of each of the substituents can be seen in the description. The compounds of present invention have a broad spectrum of bactericidal, insecticidal and acaricidal activity, and have good control effect on downy mildew of cucumber, powdery mildew of wheat, corn rust, anthracnosis of cucumber and the like, and especially have better control effect on downy mildew of cucumber, powdery mildew of wheat and anthracnosis of cucumber. The compounds of present invention also show good insecticidal activity, part of the compounds, at very low doses, have excellent control effect on diseases caused by Plutella xylostella , armyworm, Myzus persicae, Tetranychus cinnabarinus etc.

  本发明揭示了具有如下式所示结构的吡唑基嘧啶胺化合物：每个取代基的定义可在说明书中看到。本发明的化合物具有广谱的杀菌、杀虫和杀螨活性，并且对黄瓜霜霉病、小麦白粉病、玉米锈病、黄瓜炭疽病等病害具有良好的控制效果，特别对黄瓜霜霉病、小麦白粉病和黄瓜炭疽病有更好的控制效果。本发明的化合物还表现出良好的杀虫活性，其中部分化合物在非常低剂量下对由小菜蛾、军虫、桃蚜、细毛螨等引起的疾病具有出色的控制效果。
• SUBSTITUTED PYRIMIDINE COMPOUND AND PREPARATION METHOD AND USE THEREOF
  申请人：SHENYANG SINOCHEM AGROCHEMICALS R&D CO., LTD.

  公开号：US20210015100A1

  公开（公告）日：2021-01-21

  The present invention discloses a substituted pyrimidine compound. The structure is shown in general formula I. The definition of each substituent in the formula is described in the description. The compound of the present invention has broad-spectrum fungicidal, insecticidal and acaricidal activity, and has excellent control effects on cucumber downy mildew, powdery mildew, corn rust, anthrax, rice blast, aphids, Tetranychus cinnabarinus and the like.

  本发明公开了一种取代嘧啶化合物。其结构如一般式I所示。公式中每个取代基的定义在描述中有所描述。本发明的化合物具有广谱杀真菌、杀虫和杀螨活性，并对黄瓜霜霉病、白粉病、玉米锈病、炭疽病、稻瘟病、蚜虫、红蜘蛛等具有优异的防治效果。
• Substituted Pyrazole Compounds Containing Pyrimidine and Preparation Method and Use Thereof
  申请人：Shenyang Sinochem Agrochemicals R&D Co., Ltd.

  公开号：US20180141961A1

  公开（公告）日：2018-05-24

  Disclosed are substituted pyrazole compounds containing pyrimidinyl as shown in Formula I: The definitions of each of the substituents can be seen in the description. The compounds of present invention have a good spectrum of bactericidal, insecticidal and acaricidal activity,and have good control effect on downy mildew of cucumber, powdery mildew of wheat, corn rust, rice blast, cucumber anthracnosis and the like. The compounds of present invention also show good insecticidal activity.

  本公开的是含有嘧啶基团的取代吡唑化合物，其化学式如下所示：各个取代基的定义可在说明中看到。本发明的化合物具有良好的杀菌、杀虫和杀螨活性，并对黄瓜霜霉病、小麦白粉病、玉米锈病、稻瘟病、黄瓜炭疽病等具有良好的防治效果。本发明的化合物还表现出良好的杀虫活性。
• Substituted Pyrimidine Compound and Uses Thereof
  申请人：Sinochem Corporation

  公开号：US20150257385A1

  公开（公告）日：2015-09-17

  Disclosed is a substituted pyrimidine compound having a structure as represented by formula PY. See the description for the definition of each substituent in the formula. The compound of the present invention provides broad-spectrum bactericidal, pesticidal, and acaricidal activities, provides great control effects against plant diseases such as cucumber downy mildew, corn rust, wheat powdery mildew, rice blast, and cucumber gray mold, specifically provides improved control effects against cucumber downy mildew, corn rust, wheat powdery mildew, and rice blast, provides great control effects against aphid, carmine spider mite, diamondback moth, and armyworm, and acquires great effects at a minimal dosage. The compound of the present invention also provides characteristics such as a simplified preparation method.

  本发明揭示了一种具有如下结构的取代嘧啶化合物，其化学式为PY。有关化学式中每个取代基的定义，请参阅说明。本发明的化合物具有广谱的杀菌、杀虫和杀螨活性，对黄瓜霜霉病、玉米锈病、小麦白粉病、稻瘟病和黄瓜灰霉病等植物病害具有良好的控制效果，特别是对黄瓜霜霉病、玉米锈病、小麦白粉病和稻瘟病的控制效果得到了改善，对蚜虫、绯红蜘蛛螨、菜青虫和军虫具有良好的控制效果，并且在最小剂量下获得了很好的效果。本发明的化合物还具有简化的制备方法等特点。