オピエートのフロンティア電子密度の統計解析  [in Japanese] Statistical analysis of frontier electron density of opiates.  [in Japanese]

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Author(s)

Abstract

Highest occupied molecular orbitals of 25 opiates are calculated by semi-empirical AM1 molecular orbital calculations.Calculated opiates are morphine, oxymorphone, levorphanol, nalorphine, naloxone, levallorphan, heroin, codeine, etorphine, dihydromorphine, normorphine, pentazocine, apomorphine, buprenorphine, butorpahnol, dihydrocodeine, oxycodone, thebaine, bremazocine, cyclazocine, ketocyclazocine, naloxazone, naltrexazone, oxymorphazone.25 molecules have common molecular skeleton that includes 10 atoms(one nitrogen atom, one oxygen atom and 8 carbon atoms).Electron densities of HOMO on these 10 atoms are used to perform principal component analysis.A plot of the scores of the first and the second principal components classifies 25 opiates into three major groups.The first group includes only ketocyclazocine.The second one consists of 7 molecules.The third one consists of 17 molecules.

Journal

  • Memoirs of the Faculty of Education,Shiga University. Natural science

    Memoirs of the Faculty of Education,Shiga University. Natural science (54), 35-39, 2004

    Shiga University

Codes

  • NII Article ID (NAID)
    110001183530
  • NII NACSIS-CAT ID (NCID)
    AA11123267
  • Text Lang
    JPN
  • Article Type
    departmental bulletin paper
  • Journal Type
    大学紀要
  • ISSN
    13429272
  • NDL Article ID
    7705316
  • NDL Source Classification
    ZM2(科学技術--科学技術一般--大学・研究所・学会紀要)
  • NDL Call No.
    Z14-202
  • Data Source
    NDL  NII-ELS  IR 
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