3,5-二异丙氧基苯甲酸甲酯 | 94169-62-7

• 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: 3,5-二异丙氧基苯甲酸甲酯
• 英文名称: methyl 3,5-di-isopropoxybenzoate
• 英文别名: Methyl 3,5-Diisopropoxybenzoate；methyl 3,5-di(propan-2-yloxy)benzoate
• CAS: 94169-62-7
• 化学式: C₁₄H₂₀O₄
• 分子量: 252.31
• InChiKey: IENVJGGBZFULPX-UHFFFAOYSA-N

物化性质

• 沸点：
  344.2±22.0 °C(Predicted)
• 密度：
  1.042±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  3,5-二异丙氧基苯甲酸甲酯 在 水 、 sodium hydroxide 作用下， 生成
  参考文献：
  名称：

  Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times

  摘要：

  Ligand-target residence time is emerging as a key drug discovery parameter because it can reliably predict drug efficacy in vivo. Experimental approaches to binding and unbinding kinetics are nowadays available, but we still lack reliable computational tools for predicting kinetics and residence time. Most attempts have been based on brute-force molecular dynamics (MD) simulations, which are CPU-demanding and not yet particularly accurate. We recently reported a new scaled MD-based protocol, which showed potential for residence time prediction in drug discovery. Here, we further challenged our procedure's predictive ability by applying our methodology to a series of glucokinase activators that could be useful for treating type 2 diabetes mellitus. We combined scaled MD with experimental kinetics measurements and X-ray crystallography, promptly checking the protocol's reliability by directly comparing computational predictions and experimental measures. The good agreement highlights the potential of our scaled-MD-based approach as an innovative method for computationally estimating and predicting drug residence times.

  DOI：

  10.1021/acs.jmedchem.6b00632
• 作为产物：
  描述：

  3,5-二羟基苯甲酸甲酯 、 2-溴丙烷 在 potassium carbonate 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以82%的产率得到3,5-二异丙氧基苯甲酸甲酯
  参考文献：
  名称：

  Modified approach for preparing (E)-stilbenes related to resveratrol, and evaluation of their potential immunobiological effects

  摘要：

  白藜芦醇及其密切相关的蒽醌类化合物属于研究最为深入的生物活性化合物之一。这种兴趣引发了几次尝试以便利的合成方式制备这类化合物。我们的方法允许获得大量的甲氧基蒽醌类化合物，仅形成E-异构体（使用Wittig-Horner合成作为关键步骤），随后通过三溴化硼进行去甲基化。羟甲氧基蒽醌类化合物（例如蓝莓素）采用异丙基保护制备，后来通过三氯化硼进行选择性去保护。该方法适用于大量制备这类化合物。在体外条件下测试了所获得的蒽醌衍生物对脂多糖和干扰素-γ引发的免疫生物学反应的影响。具体而言，研究了一氧化氮（NO）的产生，并评估了分子结构与免疫生物学活性之间的关系。

  DOI：

  10.1135/cccc2009531

文献信息

• NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME
  申请人：Ryono Denis E.

  公开号：US20080009465A1

  公开（公告）日：2008-01-10

  Compounds are provided which are phosphonate and phosphinate activators and thus are useful in treating diabetes and related diseases and have the structure wherein is a heteroaryl ring; R 4 is —(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 ), —(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g , —(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g , —(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10 ), or —(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10 ); R 5 and R 6 are independently selected from H, alkyl and halogen; Y is R 7 (CH 2 ) s or is absent; and X, n, Z, m, R 4 , R 5 , R 6 , R 7 , and s are as defined herein; or a pharmaceutically acceptable salt thereof. A method for treating diabetes and related diseases employing the above compounds is also provided.

  提供了磷酸酯和磷酸酯激活剂，因此在治疗糖尿病和相关疾病方面非常有用，并具有以下结构： 其中 是杂环芳基环； R 4 为—(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 )、—(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g 、—(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g 、—(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10) 或—(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10) ； R 5 和R 6 分别选择自H、烷基和卤素； Y为R 7 (CH 2 ) s 或不存在；以及 X、n、Z、m、R 4 、R 5 、R 6 、R 7 和s如本文所定义；或其药用盐。 还提供了一种利用上述化合物治疗糖尿病和相关疾病的方法。
• [EN] ASPARTYL PROTEASE INHIBITORS<br/>[FR] INHIBITEURS DE L'ASPARTYL-PROTEASE
  申请人：SUNESIS PHARMACEUTICALS INC

  公开号：WO2003106405A1

  公开（公告）日：2003-12-24

  The present invention provides compounds having formula (I): wherein R’, R0, R1, X1, R2, R3, R3’, X2, X3, and R4 are as defined herein, and pharmaceuticals compositions thereof. The present invention also provides methods of inhibiting proteases, more specially aspartyl proteases. In certain embodiments, compounds inhibit BACE (β-site APP-cleaving enzyme), and thus are useful in the treatment or prevention of a disease characterized by β-amyloid deposits in the brain (including, but not limited to, Alzheimer’s Disease). The present invention also provides methods for preparing compounds of the invention.

  本发明提供具有以下结构的化合物（I）：其中R'、R0、R1、X1、R2、R3、R3'、X2、X3和R4如本文所定义，并且其药物组合物。本发明还提供抑制蛋白酶的方法，更具体地是天冬氨酸蛋白酶。在某些实施例中，这些化合物抑制BACE（β-APP裂解酶），因此可用于治疗或预防大脑中存在β-淀粉样沉积的疾病（包括但不限于阿尔茨海默病）。本发明还提供了制备本发明化合物的方法。
• Amino acid derivatives as calcium channel blockers
  申请人：Galemmo, JR. Robert

  公开号：US20090012010A1

  公开（公告）日：2009-01-08

  Methods and compounds effective in ameliorating conditions characterized by unwanted calcium channel activity, particularly unwanted N-type and/or T-type calcium channel activity are disclosed. Specifically, a series of compounds containing both an amino acid functionality and multiple aromatic rings are disclosed of the general formula (1) where X is benzhydryl, or an aromatic or heteroaromatic ring.

  本发明揭示了一种对具有不需要的钙通道活性，特别是不需要的N型和/或T型钙通道活性所表征的疾病状况具有改善作用的方法和化合物。具体而言，本发明揭示了一系列化合物，其含有氨基酸功能和多个芳香环，其一般式为（1），其中X为苯甲基或芳香或杂芳环。
• Xylochemical Synthesis and Biological Evaluation of the Orchidaceous Natural Products Isoarundinin I, Bleochrin F, Blestanol K, and Pleionol
  作者：Leander Geske、Joris Baier、Joelle C. Boulos、Thomas Efferth、Till Opatz

  DOI：10.1021/acs.jnatprod.2c00830

  日期：2023.1.27

  The first total syntheses of the orchid-derived natural products isoarundinin I (1), (±)-bleochrin F ((±)-2), (±)-blestanol K ((±)-3), and (±)-pleionol ((±)-4) from renewable starting materials are reported, along with the evaluation of their biological activities. The total syntheses were based on regioselective aromatic bromination reactions in combination with a key acid-promoted regioselective

  首次全合成兰花衍生天然产物异芦竹宁 I ( 1 )、(±)-bleochrin F ((±)- 2 )、(±)-blestanol K ((±)- 3 ) 和 (±)-报告了来自可再生起始材料的多酚 ((±)- 4 )，以及对其生物活性的评估。全合成基于区域选择性芳族溴化反应与关键的酸促进区域选择性分子内环化反应相结合。生物学结果表明，isoarundinin I ( 1 )、(±)-blestanol K ((±)- 3 ) 和 (±)-pleionol ((±)- 4 ) 具有抑制敏感和多药生长的潜力耐药癌细胞。
• WO2008/154563
  申请人：——

  公开号：——

  公开（公告）日：——