lasalocid 1-naphthylmethyl ester | 1097648-84-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: lasalocid 1-naphthylmethyl ester
• CAS: 1097648-84-4
• 化学式: C₄₅H₆₂O₈
• 分子量: 730.982
• InChiKey: GSKAHUJVKDJJIH-HSHPJFPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.65
• 重原子数：
  53.0
• 可旋转键数：
  15.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  122.52
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  (氯甲基)萘 、 拉沙洛西 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲苯 为溶剂， 反应 5.0h， 以300 mg的产率得到lasalocid 1-naphthylmethyl ester
  参考文献：
  名称：

  Spectroscopic studies, crystal structures and antimicrobial activities of a new lasalocid 1-naphthylmethyl ester

  摘要：

  A new lasalocid 1-naphthylmethyl ester (NAFA) has been synthesised and studied by X-ray, H-1 NMR, C-13 NMR, FT-IR, UV-vis, fluorescence as well as by PM5 semiempirical methods. The crystals of NAFA belong to the monoclinic system with the space group P2(1) with a = 13.4251(5) angstrom, b = 17.1064(7) angstrom, c = 18,5454(7) angstrom, beta = 98.924(4)degrees and Z = 4. Two conformers of NAFA have been observed for two symmetry-independent molecules in different crystal environments. The molecular conformation of NAFA is partially stabilized by three intramolecular hydrogen bonds, in which the keto group is not involved. The FT-IR spectrum of NAFA in chloroform indicates that in this solvent the equilibrium between two structures of NAFA is realized. In one of the structures, the keto group is hydrogen bonded while in the other one this group is not involved in any hydrogen bond. The two structures of NAFA are discussed in detail. The new ester which has been additionally tested for its antimicrobial properties shows a certain activity against Gram-positive bacteria, however no activity against Gram-negative bacteria and Candida, (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.04.037