C9H7-3-CH2CH2OMe

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: C9H7-3-CH2CH2OMe
• 英文别名: 3-(2-methoxyethyl)-1H-indene
• 化学式: C₁₂H₁₄O
• 分子量: 174.243
• InChiKey: BCLGZODAVJKVBR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  [(Me3Si)2N]3Eu(μ-Cl)Li(THF)3 、 C9H7-3-CH2CH2OMe 以 甲苯 为溶剂， 以52%的产率得到[η5:η1-(MeOCH2CH2C9H6)]2Eu
  参考文献：
  名称：

  Ln–N（Ln = Yb，Eu）键的均解。（II）和euro（II）与甲氧基乙基官能化茚基配体的配合物的合成，结构表征和催化活性

  摘要：

  甲氧基乙基官能化的相互作用 茚具有[[Me 3 Si）2 N的化合物（C 9 H 6 -1-R-3-CH 2 CH 2 OMe，R = t -BuNHSiMe 2 （1），Me 3 Si（2），H（3））] 3 Ln（μ-Cl）Li（THF）3 （Ln = Yb（4），Eu（5））通过串联产生了一系列新的（II）和euro（II）配合物甲硅烷基胺Ln–N（Ln = Yb，Eu）键的消除/均溶。镧系元素的处理（III）酰胺[（ME 3 Si）的2 N] 3 LN（μ-Cl）的锂（THF）3 （Ln为镱（4），铕（5）与2当量的1，2和3，分别制备，后处理后，镱（II）配合物[η 5：η 1 -Me 2的Si（MeOCH 2 CH 2 C ^ 9 ħ 5）（NHBu-吨）] 2的Yb II （6），（η 5：η 1 -MeOCH 2 CH 2 C ^ 9 ħ 5森达3）2镱II （7），（η 5：η

  DOI：

  10.1039/b314115b
• 作为产物：
  描述：

  2-氯乙基甲基醚 、 茚 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 以79%的产率得到C9H7-3-CH2CH2OMe
  参考文献：
  名称：

  The synthesis and polymerization behavior of methoxy-substituted (indenyl) trichlorotitanium complexes

  摘要：

  A variety of methoxy-substituted (indenyl)trichlorotitanium complexes were synthesized, and these precursors were used to polymerize styrene, ethylene, and propylene. The complexes, when activated with methylaluminoxane (MAO), show only low activity for alpha-olefin polymerization. Oxygen-aluminum coordination between the methoxy group and MAO could be the deactivating interaction.

  DOI：

  10.1016/s0022-328x(96)06625-9

文献信息

• Controlled Synthesis of Racemic Indenyl Rare-Earth Metal Complexes via the Cooperation between the Intramolecular Coordination of Donor Atoms and a Bridge
  作者：Shuangliu Zhou、Zhangshuan Wu、Lingmin Zhou、Shaowu Wang、Lijun Zhang、Xiancui Zhu、Yun Wei、Jinhua Zhai、Jie Wu

  DOI：10.1021/ic4003109

  日期：2013.6.3

  racemic dinuclear samarium chloride bridged by lithium chloride η5:η1:η5:η1-Me2Si(C9H5CH2CH2NMe2)2SmCl}2(μ-LiCl) (18). Further reaction of complex 18 with LiCH2SiMe3 provided an unexpected rare-earth metal alkyl complex η5:η1:η5:η1:σ-Me2Si(C9H5CH2CH2NMe2)[(C9H5CH2CH2N(CH2)Me]}Sm (19) through the activation of an sp3 C–H bond α-adjacent to the nitrogen atom. Complexes 19 and η5:η1:η5:η1:σ-Me2Si(C9H5

  Me 2 Si（C 9 H 6 CH 2 CH 2 -DG）2（DG = NMe 2（1），CH 2 NMe 2（2），OMe（3）和N（CH 2 CH 2）2的反应O（4））与[（ME 3 Si）的2 N] 3 RE（μ-Cl）的锂（THF）3的甲苯，得到一系列的外消旋二价稀土类金属络合物的：η 5：η 1：η 5：η 1-Me 2 Si（C 9 H 5 CH 2 CH 2 -DG）2 } RE（DG = NMe 2，RE = Yb（6）和Eu（7）； DG = CH 2 NMe 2，RE = Yb（8） ，Eu（9）和Sm（10）; DG = OMe，RE = Yb（11）和Eu（12）; DG = N（CH 2 CH 2）2 O，RE = Yb（13）和Eu（14）））。类似地，外消旋二价稀土类金属络合物η 5：η 1：η 5：η 1 -Me 2的Si（C 9 ħ 5 CH 2 CH
• Chiral lanthanocene complexes with an ether-functionalized indene ligand: synthesis and structure of bis{1-(2-methoxyethyl)indenyl}lanthanocene chlorides
  作者：Changtao Qian、Gang Zou、Jie Sun

  DOI：10.1016/s0022-328x(98)00635-4

  日期：1998.9

  Chiral lanthanocene chlorides (CH3OCH2CH2C9H6)(2)LnCl (Ln = Y 1, La 2, Nd 3, Gd 4, Ho 5 and Lu 6) with an ether-functionalized indenyl ligand were synthesized by the reaction of 1-(2-methoxyethylindenyl) potassium (in situ) with corresponding anhydrous lanthanide chlorides in THF. The X-ray crystal structures of four such complexes were determined and these indicated that they were unsolvated monomeric complexes with a trans arrangement of both the sidearms and indenyl rings in the solid state. This configuration also predominated in THF solution, as evidenced by NMR spectra of the diamagnetic complexes 1, 2 and 6, although some minor species of 1 and 2 did form upon dissolution. (C) 1998 Elsevier Science S.A. All rights reserved.
• METHOD FOR PREDICTING AND MODELING ANTI-PSYCHOTIC ACTIVITY USING VIRTUAL SCREENING MODEL
  申请人：Srivastava Santosh Kumar

  公开号：US20130184462A1

  公开（公告）日：2013-07-18

  The present invention relates to the development of a virtual screening model for predicting antipsychotic activity using quantitative structure activity relationship (QSAR), molecular docking, oral bioavailability, ADME and Toxicity studies. The present invention also relates to the development of QSAR model using forward stepwise method of multiple linear regression with leave-one-out validation approach. QSAR model showed activity-descriptors relationship correlating measure (r 2 ) 0.87 (87%) and predictive accuracy of 81% (rCV 2 =0.81). The present invention specifically showed strong binding affinity of the untested (unknown) novel compounds against anti-psychotic targets viz., Dopamine D2 and Serotonin (5HT 2A ) receptors through molecular docking approach. Theoretical results were in accord with the in vitro and in vivo experimental data. The present invention further showed compliance of Lipinski's rule of five for oral bioavailability and toxicity risk assessment for all the active Yohimbine derivatives. Therefore, use of developed virtual screening model will definitely facilitate the screening of more effective antipsychotic leads/drugs with improved antipsychotic activity and also reduced the drug discovery cost and duration.