7H-呋喃并[3,2-g][1]苯并吡喃-7-酮,9-(3-氨基丙氧基)- | 119802-72-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 中文名称: 7H-呋喃并[3,2-g][1]苯并吡喃-7-酮,9-(3-氨基丙氧基)-
• 英文名称: 9-(3-aminopropoxy)-7H-furo[3,2-g]chromen-7-one
• 英文别名: 9-(3-aminopropoxy)furo[3,2-g]chromen-7-one
• CAS: 119802-72-1
• 化学式: C₁₄H₁₃NO₄
• 分子量: 259.262
• InChiKey: ZTTJBZXILLQBLD-UHFFFAOYSA-N

物化性质

• 沸点：
  478.1±45.0 °C(Predicted)
• 密度：
  1.331±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7H-呋喃并[3,2-g][1]苯并吡喃-7-酮,9-(3-氨基丙氧基)- 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 [3-(3-{3-[3-(7-Oxo-7H-furo[3,2-g]chromen-9-yloxy)-propylcarbamoyl]-propylcarbamoyl}-propylcarbamoyl)-propyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Photocross-linking and the Cleavage of DNA by Iron Complex-substituted Psoralen

  摘要：

  合成了具有能够光化学交联到DNA的部分和DNA切割部分的铁配合物取代的蛇床子素（1）。其光反应为非铁配合物的1与Col E1质粒DNA反应，产生了在FeSO4和二硫苏糖醇存在下的空气中切割的共价链间交联DNA。

  DOI：

  10.1246/cl.1989.51
• 作为产物：
  描述：

  花椒毒醇 在 potassium carbonate 、 potassium phtalimide 作用下， 以 N,N-二甲基乙酰胺 、 丙酮 为溶剂， 生成 7H-呋喃并[3,2-g][1]苯并吡喃-7-酮,9-(3-氨基丙氧基)-
  参考文献：
  名称：

  A QSAR Model for in Silico Screening of MAO-A Inhibitors. Prediction, Synthesis, and Biological Assay of Novel Coumarins

  摘要：

  This work explores the potential of the MARCH-INSIDE methodology to seek a QSAR for MAO-A inhibitors from a heterogeneous series of compounds. A Markov model was used to quickly calculate the molecular electron delocalization, polarizability, refractivity, and n-octanol/water partition coefficients for a series of 1406 active/nonactive compounds. LDA was subsequently used to fit a classification function. The model showed 92.8% and 91.8% global accuracy and predictability in training and validation studies. This QSAR model was validated through a virtual screening of a series of cournarin derivatives. The 15 selected compounds were prepared and evaluated as in vitro MAO-A inhibitors. The theoretical prediction was' compared with the experimental results and the model correctly predicted 13 compounds with only two mistakes on compounds with activities very close to the cutoff point established for the model. Consequently, this method represents a useful tool for the "in silico" screening of MAO-A inhibitors.

  DOI：

  10.1021/jm0509849

文献信息

• METHODS AND SYSTEMS FOR TREATING CELL PROLIFERATION DISORDERS WITH PSORALEN DERIVATIVES
  申请人：Immunolight, LLC

  公开号：EP3157519A1

  公开（公告）日：2017-04-26
• [EN] METHODS AND SYSTEMS FOR TREATING CELL PROLIFERATION DISORDERS WITH PSORALEN DERIVATIVES<br/>[FR] PROCÉDÉS ET SYSTÈMES POUR TRAITER DES TROUBLES DE LA PROLIFÉRATION CELLULAIRE AVEC DES DÉRIVÉS DE PSORALÈNE
  申请人：IMMUNOLIGHT LLC

  公开号：WO2015195896A1

  公开（公告）日：2015-12-23

  Psoralen compounds of compounds having formulae 1A-10A, 1B-10B, 1C-10C, 1D- 10D, 1E-10E, 1F-10F, 1G-10G, and 1H-5H as shown in Fig. 1, and pharmaceutically acceptable salts thereof; and their use in methods for the treatment of a cell proliferation disorder in a subject, pharmaceutical compositions containing the psoralen derivatives, a kit for performing the method, and a method for causing an auto vaccine effect in a subject using the method.
• A QSAR Model for in Silico Screening of MAO-A Inhibitors. Prediction, Synthesis, and Biological Assay of Novel Coumarins
  作者：Lourdes Santana、Eugenio Uriarte、Humberto González-Díaz、Giuseppe Zagotto、Ramón Soto-Otero、Estefanía Méndez-Álvarez

  DOI：10.1021/jm0509849

  日期：2006.2.1

  This work explores the potential of the MARCH-INSIDE methodology to seek a QSAR for MAO-A inhibitors from a heterogeneous series of compounds. A Markov model was used to quickly calculate the molecular electron delocalization, polarizability, refractivity, and n-octanol/water partition coefficients for a series of 1406 active/nonactive compounds. LDA was subsequently used to fit a classification function. The model showed 92.8% and 91.8% global accuracy and predictability in training and validation studies. This QSAR model was validated through a virtual screening of a series of cournarin derivatives. The 15 selected compounds were prepared and evaluated as in vitro MAO-A inhibitors. The theoretical prediction was' compared with the experimental results and the model correctly predicted 13 compounds with only two mistakes on compounds with activities very close to the cutoff point established for the model. Consequently, this method represents a useful tool for the "in silico" screening of MAO-A inhibitors.
• Photocross-linking and the Cleavage of DNA by Iron Complex-substituted Psoralen
  作者：Yushin Nakamura

  DOI：10.1246/cl.1989.51

  日期：1989.1

  The iron complex-substituted psoralen (1) having a moiety capable of photochemically cross-linking to DNA and a DNA cleaving moiety was synthesized. The photoreaction of which is noniron complex of 1, with Col E1 plasmid DNA gave the covalently interstrand cross-linked DNA which was cleaved in the presence of FeSO4 and dithiothreitol under air.

  合成了具有能够光化学交联到DNA的部分和DNA切割部分的铁配合物取代的蛇床子素（1）。其光反应为非铁配合物的1与Col E1质粒DNA反应，产生了在FeSO4和二硫苏糖醇存在下的空气中切割的共价链间交联DNA。