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  • 2D NMR  (4)
  • 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
    Three-bond 13C—1H coupling constants for chrysanthemic acid and phenothrin metabolites: Detection by two-dimensional long-range 13C—1H J-resolution spectroscopy (1993)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 31 (1993), S. 90-93 
    Details
    ISSN: 0749-1581
    Keywords: Long-range ; 13C—1H coupling constants ; Long-range 13C—1H J-resolution spectroscopy ; Chrysanthemic acid ; Pyrethroid ; 2D NMR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-dimensional long-range 13C—1H J-resolution spectroscopy (LRCJR) was used to measure three-bond 13C—1H coupling constants [3J(C,H)] for trans- and cis-chrysanthemic acid, methyl trans-pyrethrate and some microsomal metabolites of the trans-chrysanthemate biophenothrin. The carbon of the methyl cis-disposed to an attached proton shows a larger 3J(C,H) value than does the trans-carbon for the dimethyl-substituted cyclopropane and epoxide rings. The reverse situation applies for the analogous dimethyl vinyl grouping. The 3J(C,H) values are not altered on conversion of one of the olefinic geminal methyl groups to a hydroxymethyl or methoxycarbonyl functionality, but increase on transformation to an aldehyde. These 3J(C,H) values are in agreement previous results from long-range C—H COSY experiments, and provide a useful method for determining the stereochemistry of chrysanthemic acid derivatives.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260310118
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  • 3
    Electronic Resource
    Electronic Resource
    Long-range CH correlation 2D NMR spectroscopy 3For Part 2, see Ref. 1. - long-range J modulation of cross-peak intensities (1988)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 26 (1988), S. 367-372 
    Details
    ISSN: 0749-1581
    Keywords: Long-range CH correlation ; 2D NMR ; Response intensities ; Optimal delays ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In long-range heteronuclear chemical shift correlation experiments, modulation of the response intensities of cross-peaks due to other long-range couplings to the carbon, although slower than that by direct couplings, must be taken into consideration in optimizing the polarization transfer (Δ1) and refocusing (Δ2) delays. The long-range modulation is experimentally confirmed using the standard CH correlation pulse sequence with a BIRD pulse midway through the refocusing delay. Analysis of aromatic correlations using hypothetical coupling constants shows that, in general, a choice of Δ2 = 0.667Δ1 is better than Δ2 = Δ1 for C—CH correlations, particularly when other interfering long-range couplings are involved. Guidelines for choosing optimal delays are given by response intensity and attenuation factor contours as a function of J and Δ1 values.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260260505
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  • 4
    Electronic Resource
    Electronic Resource
    COLOC-S: A modified COLOC sequence for selective long-range X-H correlation 2D NMR spectroscopyV.V.K. dedicates this paper to Professor G. A. Olah (University of Southern California), on his 60th birthday. (1987)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 25 (1987), S. 837-842 
    Details
    ISSN: 0749-1581
    Keywords: 2D NMR ; COLOC-S ; modified COLOC ; pulse sequence ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The COLOC-S pulse sequence (a modification of COLOC) provides rapid and selective long-range correlation 2D NMR spectra. It combines the advantages of the COLOC and Freeman sequences. This modification is analysed in terms of the Product Operator Formalism, and its application is illustrated by spectral peak assignments of two insecticides, ryanodine and 1R, cis-phenothrin.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260251002
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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    Long-range CH correlation 2D NMR spectroscopy 2For Part 1, see Ref. 9. - effect of TANGO and BIRD pulses (1988)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 26 (1988), S. 362-366 
    Details
    ISSN: 0749-1581
    Keywords: 2D NMR ; Long-range CH correlation ; TANGO ; BIRD ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The basic CH correlation sequence, with the delays lengthened to facilitate long-range correlations, was modified by using TANGO and BIRD pulses (both basic and composite) to facilitate both the suppression of one-bond cross-peaks and the decoupling of long-range cross-peak intensity modulations due to one-bond coupling. The relative effectiveness of these modifications is illustrated with nicotinamide as a model compound. The use of a combination of the basic TANGO pulse and the basic BIRD pulse achieves both of these aims. The composite TANGO pulse can replace the basic TANGO pulse when more effective suppression of one-bond cross-peaks is needed. The use of the composite BIRD pulse during refocusing increases F1 noise and artifacts and is therefore not recommended.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260260504
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