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  • Double quantum coherence correlation spectroscopy  (1)
  • Electrostatic alignment  (1)
  • 1
    Electronic Resource
    Electronic Resource
    CoMFA validation of the superposition of six classes of compounds which block GABA receptors non-competitively (1993)
    Springer
    Journal of computer aided molecular design 7 (1993), S. 45-60 
    Details
    ISSN: 1573-4951
    Keywords: Steric alignment ; Electrostatic alignment ; Insecticidal activity ; Picrotoxinin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Thirty-six compounds, representing six different structural classes of insecticides which are known to act at the γ-aminobutyric acid receptor/chloride ionophore, have been superimposed by methods which maximise the commonality of steric and electrostatic fields. Maximal steric and electrostatic alignment was derived by pairwise comparisons of the different chemical classes with picrotoxinin. To test the validity of the combined superposition, a Comparative Molecular Field Analysis (CoMFA) was carried out within SYBYL, using recently published in vivo and in vitro binding data for insecticides. The resultant partial least-squares (PLS) analysis of sampled steric and electrostatic fields showed a significant statistical correlation with the published biological data. The predictive model obtained was shown to have a greater than 95% chance of significance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00141574
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  • 2
    Electronic Resource
    Electronic Resource
    Complete spectral assignments of cevadine and veratridine by 2D NMR techniques (1988)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 26 (1988), S. 980-989 
    Details
    ISSN: 0749-1581
    Keywords: Long-range CH correlation ; Double quantum coherence correlation spectroscopy ; DQCOSY ; Veratridine ; Cevadine ; Veratrine ; Zero quantum coherence correlation spectroscopy ; ZQCOSY ; COSY ; One-bond CH correlation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The long-range CH correlation NMR experiment (with decoupling of modulation of intensities due to one-bond couplings during refocusing) and the double quantum coherence correlation spectroscopy (DQCOSY) experiment were used, together with the standard one-bond CH correlation and COSY spectra, for complete 13C and 1H spectral peak assignments of veratrine (a 2:1 mixture of cevadine and veratridine). The long-range CH correlation experiment determined the long-range CH connectivity network, thus indirectly providing carbon-carbon connectivity. The DQCOSY experiment proved to be a complementary technique to the standard COSY experiment in unraveling and/or confirming proton-proton connectivities in this highly crowded proton spectrum.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260261109
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    Paper (German National Licenses)
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