3,4-bis(isopentyloxy)benzaldehyde

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,4-bis(isopentyloxy)benzaldehyde
• 英文别名: 3,4-diisopentyloxybenzaldehyde；3,4-bis(3-methylbutoxy)benzaldehyde
• 化学式: C₁₇H₂₆O₃
• 分子量: 278.392
• InChiKey: PBTGMNTZTFHKBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  sodium chlorite 、 sodium dihydrogenphosphate 、 3,4-bis(isopentyloxy)benzaldehyde 在 sodium chloride 、 双氧水 作用下， 以 氯仿 、 水 、 乙腈 为溶剂， 生成 3,4-bis(isopentyloxy)benzoic acid
  参考文献：
  名称：

  EP1127869

  摘要：

  公开号：
• 作为产物：
  描述：

  异戊基碘 、 3,4-二羟基苯甲醛 在 sodium chloride 、 potassium carbonate 作用下， 以 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成 3,4-bis(isopentyloxy)benzaldehyde
  参考文献：
  名称：

  EP1127869

  摘要：

  公开号：

文献信息

• Studies on Synthesis and Structure-Activity Relationship (SAR) of Derivatives of a New Natural Product from Marine Fungi as Inhibitors of Influenza Virus Neuraminidase
  作者：Jing Li、Dingmei Zhang、Xun Zhu、Zhenjian He、Shu Liu、Mengfeng Li、Jiyan Pang、Yongcheng Lin

  DOI：10.3390/md9101887

  日期：——

  non-nitrogenous aromatic ether Neuraminidase (NA) inhibitors. Their structures are simple and the synthesis routes are not complex. The structure-activity relationship (SAR) analysis revealed that the aryl aldehyde and unsubstituted hydroxyl were important to NA inhibitory activities. Molecular docking studies were carried out to explain the SAR of the compounds, and provided valuable information for further

  基于来自红树林真菌的天然异戊二烯苯基醚，合成了 32 种类似物并评估了其对流感 H1N1 神经氨酸酶的抑制活性。化合物 15 (3-(烯丙氧基)-4-羟基苯甲醛) 表现出最有效的抑制活性，A/GuangdongSB/01/2009 (H1N1) 的 IC(50) 值为 26.96 μM，A/Guangdong/03/ 为 27.73 μM 2009 (H1N1) 和 A/Guangdong/05/2009 (H1N1) 分别为 25.13 μM，比苯甲酸衍生物强（~mM 水平）。这是一种新型的非含氮芳香醚神经氨酸酶（NA）抑制剂。它们的结构简单，合成路线并不复杂。构效关系（SAR）分析表明芳醛和未取代的羟基对NA抑制活性很重要。
• Compounds and medicinal use thereof
  申请人：Toyama Chemical Co., Ltd.

  公开号：US07314888B1

  公开（公告）日：2008-01-01

  A compound or a salt thereof having the atom corresponding to N3 and the two or more atoms selected from N1, N2, N4 and N5, said atoms constitute the pharmacophore represented by the following formula: and inhibits the activity of transcription factor AP-1 and is useful as an agent for preventing and treating the diseases into which over expression of AP-1 participates and as an AP-1 inhibitor.

  具有对应于N3的原子和由N1、N2、N4和N5中选择的两个或更多个原子构成的药效团的化合物或其盐，所述原子构成以下公式所代表的药效团，并抑制转录因子AP-1的活性，用作预防和治疗过度表达AP-1参与的疾病的药物和AP-1抑制剂。
• NOVEL COMPOUNDS AND PHARMACEUTICAL USE THEREOF
  申请人：Chaki Hisaaki

  公开号：US20090118169A1

  公开（公告）日：2009-05-07

  A compound comprising the atom corresponding to N 3 and the two or more atoms selected from N 1 , N 2 , N 4 and N 5 , said atoms constitute the pharmacophore represented by the following formula: wherein N 1 represents an atom to which a donative hydrogen atom in a hydrogen-bond donating group is bonded or a hydrogen-bond accepting atom in a hydrogen-bond accepting group; N 3 represents a hydrogen-bond accepting atom in a hydrogen-bond accepting group; and N 2 , N 4 and N 5 independently represents an arbitrary carbon atom constituting a hydrophobic group and defined by the interatomic distances between N 1 , N 2 , N 3 , N 4 and N 5 ; and, in the optimized three-dimensional structure thereof, the distances between the atom corresponding to N 3 and the two or more atoms selected from N 1 , N 2 , N 4 and N 5 , in the optimized steric structure thereof, are the interatomic distances in a pharmacophore; or a salt thereof; inhibits the activity of transcription factor AP-1 and is useful as an agent for preventing and treating the diseases into which overexpression of AP-1 participates and as an AP-1 inhibitor.

  该化合物由与N3对应的原子和从N1、N2、N4和N5中选择的两个或更多原子组成，这些原子构成了以下公式所代表的药效团：其中，N1代表氢键供体基团中的给氢原子所结合的原子或氢键受体基团中的接受氢原子的原子；N3代表氢键受体基团中的接受氢原子的原子；N2、N4和N5分别独立地表示构成疏水基团的任意碳原子，并由N1、N2、N3、N4和N5之间的原子间距离定义；在其优化的三维结构中，N3对应的原子与从N1、N2、N4和N5中选择的两个或更多原子之间的距离，在其优化的立体结构中，是药效团中的原子间距离；或其盐；抑制转录因子AP-1的活性，并且作为预防和治疗过度表达AP-1参与的疾病和AP-1抑制剂的制剂是有用的。
• NOVEL COMPOUNDS AND MEDICINAL USE THEREOF
  申请人：TOYAMA CHEMICAL CO., LTD.

  公开号：EP1127869A1

  公开（公告）日：2001-08-29

  A compound comprising the atom corresponding to N3 and the two or more atoms selected from N1, N2, N4 and N5, said atoms constitute the pharmacophore represented by the following formula: wherein N1 represents an atom to which a donative hydrogen atom in a hydrogen-bond donating group is bonded or a hydrogen-bond accepting atom in a hydrogen-bond accepting group; N3 represents a hydrogen-bond accepting atom in a hydrogen-bond accepting group; and N2, N4 and N5 independently represents an arbitrary carbon atom constituting a hydrophobic group and defined by the interatomic distances between N1, N2, N3, N4 and N5; and, in the optimized three-dimensional structure thereof, the distances between the atom corresponding to N3 and the two or more atoms selected from N1, N2, N4 and N5, in the optimized steric structure thereof, are the interatomic distances in a pharmacophore; or a salt thereof;    inhibits the activity of transcription factor AP-1 and is useful as an agent for preventing and treating the diseases into which overexpression of AP-1 participates and as an AP-1 inhibitor.

  一种化合物，包括与 N3 相对应的原子和选自 N1、N2、N4 和 N5 的两个或两个以上原子，所述原子构成下式所代表的药层： 其中，N1 代表与氢键供体基团中的供体氢原子成键的原子或氢键受体基团中的氢键受体原子；N3 代表氢键受体基团中的氢键受体原子；N2、N4 和 N5 独立地代表构成疏水基团的任意碳原子，并由 N1、N2、N3、N4 和 N5 之间的原子间距离确定；并且，在其优化的三维结构中，在其优化的立体结构中，对应于 N3 的原子与选自 N1、N2、N4 和 N5 的两个或多个原子之间的距离是药层中的原子间距离；或其盐； 抑制转录因子 AP-1 的活性，可用作预防和治疗 AP-1 过度表达导致的疾病的药物和 AP-1 抑制剂。
• US7314888B1
  申请人：——

  公开号：US7314888B1

  公开（公告）日：2008-01-01