3-氯-[1,1'-联苯]-4-甲醛 | 79213-60-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氯-[1,1'-联苯]-4-甲醛
• 英文名称: 3-chloro-(1,1'-biphenyl)-4-carbaldehyde
• 英文别名: 2-Chlor-4-phenyl-benzaldehyd；3-Chloro-[1,1'-biphenyl]-4-carbaldehyde；2-chloro-4-phenylbenzaldehyde
• CAS: 79213-60-8
• 化学式: C₁₃H₉ClO
• 分子量: 216.667
• InChiKey: VGRMQYYLRHRMPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体中。

反应信息

• 作为反应物：
  描述：

  3-氯-[1,1'-联苯]-4-甲醛 在 C₄₄H₇₂CuN₂O 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Development of N-Heterocyclic Carbene–Copper Complexes for 1,3-Halogen Migration

  摘要：

  A series of NHC-copper complexes was synthesized and their potential to catalyze 1,3-halogen migration explored. Increasing the steric bulk around the metal drastically improves the lifetime of NHC-CuH species and promotes 1,3-halogen migration of both 2-bromo- and 2-chlorostyrenes through transfer of an aryl halogen to a benzylic carbon with concomitant arene borylation. The NHC-based system displays a broad substrate scope with notable advantages over previously reported phosphine-based catalysts, including complete selectivity for migration versus competing benzylic borylation, increased steric tolerance, efficient aryl chloride migration, and facile formation and characterization of organocopper catalytic intermediates. Experimental evidence and DFT calculations support a mechanism proceeding through dearomatization of a benzyl copper species, followed by a 1,4-halogen shift and borylation of the resulting ArCu(I) intermediate.

  DOI：

  10.1021/acs.organomet.5b00629
• 作为产物：
  描述：

  2-氯-4-羟基苯甲醛 在 四(三苯基膦)钯 吡啶 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 3.5h， 生成 3-氯-[1,1'-联苯]-4-甲醛
  参考文献：
  名称：

  ERβ Ligands. Part 2: Synthesis and structure–activity relationships of a series of 4-hydroxy-biphenyl-carbaldehyde oxime derivatives

  摘要：

  A series of biphenyl carbaldehyde oximes (6) was prepared and shown to have significant selectivity for the estrogen receptor-beta (ERbeta). The exploitation of the oxime moiety as a hydrogen bond donating group, which mimicked the C-ring of genistein makes these compounds unique. Molecular modeling studies showed the oxime moiety hydrogen bonding to the histidine residue, which was supported by the structure-activity relationships. The most potent compounds in this study had IC50 values in a radio-liaand binding assay of between 8-35 nM. Among the most selective compounds were 6i and 6s (49- and 31-fold ERbeta selective, respectively). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.03.028

文献信息

• [EN] FUNGICIDE N-CYCLOALKYL-N-BIPHENYLMETHYL-CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE N-CYCLOALKYL-N-BIPHÉNYLMÉTHYL-CARBOXAMIDE FONGICIDES
  申请人：BAYER CROPSCIENCE SA

  公开号：WO2010012794A1

  公开（公告）日：2010-02-04

  The present invention relates to N-cycloalkyl-N-biphenylmethyl-carboxamide derivatives of formula (I) wherein A, Z1, Z2, Z3, X, n, Y and m represent various substituents, their process of preparation, preparation intermediate compounds, their use as fungicide active agents, particularly in the form of fungicide compositions and methods for the control of phytopathogenic fungi, notably of plants, using these compounds or compositions.

  本发明涉及式（I）的N-环烷基-N-联苯甲基-羧酰胺衍生物，其中A、Z1、Z2、Z3、X、n、Y和m代表各种取代基，其制备方法，制备中间化合物，它们作为杀菌剂活性剂的用途，特别是作为杀菌剂组合物的形式以及利用这些化合物或组合物控制植物病原真菌，尤其是植物的方法。
• 奥司他韦衍生物及其制备方法和应用
  申请人：山东大学

  公开号：CN103923060B

  公开（公告）日：2016-05-25

  本发明涉及奥司他韦衍生物及其制备方法和应用。所述化合物具有式I的结构。本发明提供了高效、高选择性的流感病毒神经氨酸酶抑制剂，用于制备预防或治疗流感，特别是N1型流感病毒引起的疾病的药物。本发明还涉及含有式I结构化合物的药物组合物。
• Fungicide N-cycloalkyl-N-biphenylmethyl-carboxamide derivatives
  申请人：Desbordes Philippe

  公开号：US08680127B2

  公开（公告）日：2014-03-25

  The present invention relates to N-cycloalkyl-N-biphenylmethyl-carboxamide derivatives of formula (I) wherein A, Z1, Z2, Z3, X, n, Y and m represent various substituents, their process of preparation, preparation intermediate compounds, their use as fungicide active agents, particularly in the form of fungicide compositions and methods for the control of phytopathogenic fungi, notably of plants, using these compounds or compositions.

  本发明涉及式（I）的N-环烷基-N-联苯甲基-羧酰胺衍生物，其中A、Z1、Z2、Z3、X、n、Y和m代表各种取代基，其制备方法、制备中间体化合物、它们作为杀真菌剂活性剂的用途，特别是以杀真菌剂组合物的形式和使用这些化合物或组合物控制植物病原真菌，特别是植物的方法。
• FUNGICIDE N-CYCLOALKYL-N-BIPHENYLMETHYL-CARBOXAMIDE DERIVATIVES
  申请人：DESBORDES Philippe

  公开号：US20140171474A1

  公开（公告）日：2014-06-19

  The present invention relates to N-cycloalkyl-N-biphenylmethyl-carboxamide derivatives of formula (I) wherein A, Z 1 , Z 2 , Z 3 , X, n, Y and m represent various substituents, their process of preparation, preparation intermediate compounds, their use as fungicide active agents, particularly in the form of fungicide compositions and methods for the control of phytopathogenic fungi, notably of plants, using these compounds or compositions

  本发明涉及公式（I）的N-环烷基-N-联苯甲基-羧酰胺衍生物，其中A、Z1、Z2、Z3、X、n、Y和m代表各种取代基，它们的制备方法、制备中间体化合物、它们作为杀真菌活性剂的用途，特别是作为杀真菌剂组合物的形式和使用这些化合物或组合物控制植物病原真菌，尤其是植物的方法。
• Iterative Optimization and Structure–Activity Relationship Studies of Oseltamivir Amino Derivatives as Potent and Selective Neuraminidase Inhibitors <i>via</i> Targeting 150-Cavity
  作者：Han Ju、Lingxin Hou、Fabao Zhao、Ying Zhang、Ruifang Jia、Laura Guizzo、Anna Bonomini、Jiwei Zhang、Zhen Gao、Ruipeng Liang、Chiara Bertagnin、Xiujie Kong、Xiuli Ma、Dongwei Kang、Arianna Loregian、Bing Huang、Xinyong Liu、Peng Zhan

  DOI：10.1021/acs.jmedchem.1c01970

  日期：2022.9.8

  With our continuous endeavors in seeking neuraminidase (NA) inhibitors, we reported herein three series of novel oseltamivir amino derivatives with the goal of exploring the druggable chemical space inside the 150-cavity of influenza virus NAs. Among them, around half of the compounds in series C were demonstrated to be better inhibitors against both wild-type and oseltamivir-resistant group-1 NAs

  随着我们不断努力寻找神经氨酸酶 (NA) 抑制剂，我们在此报告了三个系列的新型奥司他韦氨基衍生物，目的是探索流感病毒 NA 150 腔内的可药化化学空间。其中，C 系列中大约一半的化合物被证明是比奥司他韦羧酸盐 (OSC) 更好的对野生型和奥司他韦耐药组 1 NAs 的抑制剂。值得注意的是，在细胞试验中，化合物12d、12e、15e和15i与 OSC 相比，对 H1N1、H5N1 和 H5N8 病毒表现出更强或等效的抗病毒活性。此外，化合物12e和15e在人肝微粒体 (HLM) 中表现出高代谢稳定性和对主要细胞色素 P450 (CYP) 酶的低抑制作用，以及低急性/亚急性毒性和一定的体内抗病毒功效。此外，还进行了药代动力学 (PK) 和分子对接研究。总体而言，12e和15e作为抗流感候选药物具有很大潜力，值得进一步研究。