An automated library search system for 13C-n.m.r. spectra based on the reproducibility of chemical shifts
نویسندگان
چکیده
منابع مشابه
INFERCNMR: A 13C NMR Interpretive Library Search System
INFERCNMR is an automated (13)C NMR spectrum interpretation aid for use either as a stand-alone program or as a component of a comprehensive, computer-based system for the characterization of chemical structure. The program is an interpretive library search which requires a database of assigned (13)C NMR spectra. An interpretive library search does not require overall structural similarity betw...
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The relative chemical shifts and 2J(PC) coupling constants in the low-temperature limiting spectra of a series of Ph(R,N)PCl compounds [R = Me, Et, PhCH2, ‘Pr and c-Hex] differ for R = primary or secondary. For primary alkyl substituents, the more downfield signal exhibits a large, positive coupling and the more upfield resonance shows a small, negative coupling. These observations are reversed...
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The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...
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ژورنال
عنوان ژورنال: Analytica Chimica Acta
سال: 1984
ISSN: 0003-2670
DOI: 10.1016/s0003-2670(00)83627-2