QUINOLONE COMPOUNDS WITH CARBOXYLIC EQUIVALENTS AND SEMIEMPIRICAL CALCULATIONS ON THEIR TAUTOMERS

被引:6
|
作者
NAHM, K
KIM, WS
MOON, KY
机构
[1] Specialty Chemicals, R and D Center, Science Town Dae-Jeon 305-343
关键词
D O I
10.1016/S0960-894X(01)80730-7
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Quinolone antibiotic compounds having no carboxylic group but its equivalents at the 3-position have been synthesized. Energies of tautomers with the carboxylic mimics were calculated in gas phase and aqueous solution with AM1-SCRF method. Antibacterial activity of the compounds was rationalized with tautomeric protons and atomic charges of calculated tautomers.
引用
收藏
页码:2631 / 2634
页数:4
相关论文
共 50 条
  • [31] SEMIEMPIRICAL AND ABINITIO CALCULATIONS ON AUTOMERIZATION OF METHANE
    MINKIN, VI
    MINYAEV, RM
    ZACHAROV, II
    JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1977, (07) : 213 - 214
  • [32] SEMIEMPIRICAL CALCULATIONS ON ELECTRONIC-STRUCTURE AND MOLECULAR ENERGY-LEVELS OF COMPLEX-COMPOUNDS
    BOSSA, M
    MARASCHINI, F
    FLAMINI, A
    SEMPRINI, E
    JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1975, (07): : 596 - 598
  • [33] SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS ON TYROSINE KINASE INHIBITORS AND STRUCTURALLY RELATED-COMPOUNDS
    YATES, PC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1991, 77 : 201 - 213
  • [34] Spectroscopy of several β-diketone compounds and their tautomers
    Chu, QH
    Gao, LX
    Wang, DM
    Qi, YH
    Ding, MX
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2000, 21 (03): : 439 - 443
  • [35] SEMIEMPIRICAL CALCULATIONS OF THE P-31-O-17 COUPLING-CONSTANTS OF PHOSPHORYL COMPOUNDS
    GRUNER, M
    GROSSMANN, G
    RADEGLIA, R
    STEIGER, T
    ZEITSCHRIFT FUR CHEMIE, 1985, 25 (12): : 449 - 449
  • [36] SEMIEMPIRICAL QUANTUM CHEMICAL CALCULATIONS WITH MICROCOMPUTERS
    TASI, G
    KIRICSI, I
    FEJES, P
    FORSTER, H
    LOVAS, S
    MAGYAR KEMIAI FOLYOIRAT, 1989, 95 (12): : 520 - 524
  • [37] Semiempirical calculations of aniline oligomers hyperpolarisabilities
    Machado, AED
    Petrov, DV
    Falcao, EHL
    da Gama, AAS
    de Azevêdo, WM
    CHEMICAL PHYSICS LETTERS, 2002, 356 (5-6) : 451 - 456
  • [38] POSSIBLE ERRORS IN CALCULATIONS OF SEMIEMPIRICAL REACTIONS
    NIKOLAEV.OV
    DOKLADY AKADEMII NAUK SSSR, 1972, 206 (03): : 716 - &
  • [39] ACCURACY AND PRECISION OF SEMIEMPIRICAL CALCULATIONS OF SPECTRA
    JAFFE, HH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1977, 174 (SEP): : 60 - 60
  • [40] SEMIEMPIRICAL CALCULATIONS OF HYDROGEN DEFECTS IN SILICON
    SINGH, VA
    CORBETT, JW
    WEIGEL, C
    ROTH, LM
    PHYSICS LETTERS A, 1978, 65 (03) : 261 - 263