4,6-dimethylchroman | 16982-90-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 4,6-dimethylchroman
• 英文别名: 4,6-dimethyl-3,4-dihydro-2H-chromene
• CAS: 16982-90-4
• 化学式: C₁₁H₁₄O
• 分子量: 162.232
• InChiKey: JIYANEMYGJPTMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-(but-3-en-1-yloxy)-4-methylbenzene 在 indium(III) triflate 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 12.0h， 以58%的产率得到4,6-dimethylchroman
  参考文献：
  名称：

  Synthesis of tetralin and chromane derivatives via In-catalyzed intramolecular hydroarylation

  摘要：

  IN(OTf)(3) was found to be an effective catalyst for the cyclization of omega-aryl-1-alkenes to form tetralin and chromane derivatives Compared with the known Ru-catalyzed version, the In-catalyzed intramolecular cyclization was found to give higher yields and cleaner reactions in some cases The use of cheaper indium salts instead of the expensive noble metal Ru can be advantageous when the reaction is run on a large scale (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tetlet.2010.06.091

文献信息

• [EN] HETEROBICYCLE-SUBSTITUTED AZOLYL BENZENE FUNGICIDES<br/>[FR] FONGICIDES D'AZOLYL BENZÈNE SUBSTITUÉ PAR HÉTÉROBICYCLE
  申请人：DU PONT

  公开号：WO2011059619A1

  公开（公告）日：2011-05-19

  Disclosed are compounds of Formula 1, including all stereoisomers, N oxides, and salts thereof, wherein Y is a 5-membered, fully or partially unsaturated heterocyclic ring containing 2-4 carbon atoms and 2-3 nitrogen atoms as ring members, the ring substituted with Z on a ring member atom connected through an adjacent single ring member atom to the ring member atom attaching the heterocyclic ring to the phenyl ring of Formula 1, and optionally further substituted with up to 2 substituents independently selected from R5 on carbon atom ring members and from R6 on nitrogen atom ring members; Z is an 8-, 9-, 10- or 11-membered fused heterobicyclic ring system containing ring members selected from carbon atoms and 1 to 4 heteroatoms independently selected from up to 2 O, up to 2 S and up to 4 N atoms, wherein up to 3 carbon atom ring members are independently selected from C(=O) and C(=S), and the sulfur atom ring members are independently selected from S(=O)u(=NR7)z, the ring system optionally substituted with substituents independently selected from R8 on carbon atom ring members and from R9 on nitrogen atom ring members; and R1, R2, R3, R4, R5, R6, R7, R8, R9, u and z 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.

  公开的是Formula 1的化合物，包括所有立体异构体、N-氧化物和盐，其中Y是一个5元的、完全或部分不饱和的杂环环，含有2-4个碳原子和2-3个氮原子作为环成员，该环在通过相邻的单环成员原子连接到将杂环环连接到Formula 1的苯环上的环成员原子上与Z取代，并且可选地进一步取代最多2个取代基，独立地从碳原子环成员上的R5和氮原子环成员上的R6中选择；Z是一个8、9、10或11元的融合杂双环环系统，其中环成员从碳原子和1到4个异原子中独立选择，这些异原子最多选择2个O、最多2个S和最多4个N原子，其中最多3个碳原子环成员独立选择自C(=O)和C(=S)，硫原子环成员独立选择自S(=O)u(=NR7)z，环系统可选地取代取代基，独立地从碳原子环成员上的R8和氮原子环成员上的R9中选择；以及R1、R2、R3、R4、R5、R6、R7、R8、R9、u和z如披露中所定义。还公开了含有Formula 1的化合物的组合物以及用于控制由真菌病原体引起的植物病害的方法，包括施用本发明的化合物或组合物的有效量。
• HETEROBICYCLE-SUBSTITUTED AZOLYL BENZENE FUNGICIDES
  申请人：Andreassi II John Lawrence

  公开号：US20120202815A1

  公开（公告）日：2012-08-09

  Disclosed are compounds of Formula 1, including all stereoisomers, N-oxides, and salts thereof, wherein Y is a 5-membered, fully or partially unsaturated heterocyclic ring containing 2-4 carbon atoms and 2-3 nitrogen atoms as ring members, the ring substituted with Z on a ring member atom connected through an adjacent single ring member atom to the ring member atom attaching the heterocyclic ring to the phenyl ring of Formula 1, and optionally further substituted with up to 2 substituents independently selected from R 5 on carbon atom ring members and from R 6 on nitrogen atom ring members; Z is an 8-, 9-, 10- or 11-membered fused heterobicyclic ring system containing ring members selected from carbon atoms and 1 to 4 heteroatoms independently selected from up to 2O, up to 2S and up to 4 N atoms, wherein up to 3 carbon atom ring members are independently selected from C(═O) and C(═S), and the sulfur atom ring members are independently selected from S(═O) u (═NR 7 ) z , the ring system optionally substituted with substituents independently selected from R 8 on carbon atom ring members and from R 9 on nitrogen atom ring members; and R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , u and z 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.

  本文披露了一种公式1的化合物，包括所有立体异构体、N-氧化物和其盐。其中Y是一个五元杂环环，完全或部分不饱和，包含2-4个碳原子和2-3个氮原子作为环成员，环上通过相邻的单个环成员原子连接到连接杂环环和公式1苯环的环成员原子上的Z进行取代。环还可以进一步取代最多2个取代基，独立地从碳原子环成员和氮原子环成员的R5和R6中选择。Z是一个8、9、10或11个成员的融合杂双环系统，其中环成员选择自碳原子和1至4个杂原子，独立地从最多2个O、最多2个S和最多4个N原子中选择，其中最多3个碳原子环成员独立地选择自C（═O）和C（═S），硫原子环成员独立地选择自S（═O）u（═NR7）z，环系统还可以进一步取代独立地从碳原子环成员的R8和氮原子环成员的R9中选择的取代基。R1、R2、R3、R4、R5、R6、R7、R8、R9、u和z如本文所定义。本文还披露了含有公式1化合物的组合物，并且披露了一种通过施用本发明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。
• BICYCLIC SULFONE COMPOUNDS FOR INHIBITION OF RORgamma ACTIVITY AND THE TREATMENT OF DISEASE
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20150126493A1

  公开（公告）日：2015-05-07

  The invention provides bicyclic sulfone compounds, pharmaceutical compositions, methods of inhibiting RORy activity, reducing the amount of iL-17 in a subject, and treating immune disorders and inflammatory disorders using such bicyclic sulfone compounds. Another aspect of the invention provides a method of treating a subject suffering from a medical disorder. The method comprises administering to the subject a therapeutically effective amount of one or more bicyclic sulfone compounds described herein. In certain other embodiments, the disorder is rheumatoid arthritis.

  本发明提供了双环磺酮化合物、制药组合物、抑制RORy活性、减少受试者中IL-17含量以及使用这些双环磺酮化合物治疗免疫障碍和炎症性疾病的方法。本发明的另一方面提供了治疗医学疾病的方法。该方法包括向受试者施用所述的一种或多种双环磺酮化合物的治疗有效量。在某些其他实施例中，该疾病是类风湿性关节炎。
• Breaking the <i>tert</i>-Butyllithium Contact Ion Pair: A Gateway to Alternate Selectivity in Lithiation Reactions
  作者：Michael P. Crockett、Jeanette Piña、Achyut Ranjan Gogoi、Remy F. Lalisse、Andrew V. Nguyen、Osvaldo Gutierrez、Andy A. Thomas

  DOI：10.1021/jacs.2c13047

  日期：2023.5.17

  by NMR and DFT methods. It was determined that hexamethylphosphoramide (HMPA) can shift the equilibrium of t-BuLi to include the triple ion pair (t-Bu–Li–t-Bu)−/HMPA4Li+ which serves as a reservoir for the highly reactive separated ion pair t-Bu–/HMPA4Li+. Because the Li-atom’s valences are saturated in this ion pair, the Lewis acidity is significantly decreased; in turn, the basicity is maximized

  通过NMR和DFT方法详细研究了路易斯碱性磷酰胺对叔丁基锂聚集结构的影响。据确定，六甲基磷酰胺 (HMPA) 可以改变t- BuLi 的平衡，以包含三重离子对 ( t -Bu–Li– t -Bu) - /HMPA 4 Li + ，它充当高反应性分离离子的储存库对t -Bu – /HMPA 4 Li + 。由于该离子对中锂原子的价态已饱和，路易斯酸度显着降低；反过来，碱度被最大化，这使得氧杂环内的典型定向效应被覆盖，并且远程 sp 3 C-H 键被去质子化。此外，利用这些新获得的锂聚集态开发了一种简单的γ-锂化和苯并二氢吡喃杂环与各种烷基卤化物亲电子试剂的捕获方案，收率良好。
• Inhibitors of human immonodeficiency virus replication
  申请人：GILEAD SCIENCES, INC.

  公开号：EP2574610A1

  公开（公告）日：2013-04-03

  The present invention relates to compounds of formula (I) wherein c, X, Y, R2, R3, R4 and R6 are as defined herein, compositions and uses thereof for treating human immunodeficiency virus (HIV) infection. In particular, the present invention provides novel inhibitors of HIV integrase, pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HIV infection.

  本发明涉及其中c、X、Y、R2、R3、R4和R6如本文所定义的式(I)化合物及其用于治疗人类免疫缺陷病毒(HIV)感染的组合物和用途。特别是，本发明提供了新型的 HIV 整合酶抑制剂、含有此类化合物的药物组合物以及使用这些化合物治疗 HIV 感染的方法。