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0010344059
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note
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12: C, 60.86; H, 7.30; N, 4.06. Found: C, 60.86; H, 7.29; N, 3.96.
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33
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84986437005
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24. MacroModel V6.0; Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caulfield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440-467.
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34
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0010391358
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note
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3 (1:1) at 25 °C. For each such pair of total concentrations, the expected concentrations of all species were calculated from a postulated set of association constants (eqs 1-3), whereupon the regression between the concentrations calculated and the shifts observed was calculated. The regression was optimized by varying the association constants. In direct measurements, 2.5-25 mM of 2 was combined with 2-100 mM of methylammonium chloride, yielding 75 shift differences. In the indirect measurements, 2.5-25 mM of 2 and 2.5-25 mM of bisammonium salt were buffered with methylammonium chloride to a constant chloride concentration of 74 mM, yielding ca. 100 measured shift differences in each case. The regression was optimized by varying the bisammonium association constant. Variations of the postulated constants by 10% led to a significantly diminished regression.
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35
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0010345886
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note
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