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A COCON Analysis of Proton-Poor Heterocycles - Application ofCarbon Chemical Shift Predictions for the Evaluation of Structural Proposals (1999)

Köck, Matthias ; Junker, Jochen ; Maier, Walter ; [et al.]

Weinheim : Wiley-Blackwell

Liebigs Annalen 1999 (1999), S. 579-586

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ISSN: 1434-193X

Keywords: Structure elucidation ; Computational method ; Natural products ; HMBC ; Constitutional analysis ; Chemistry ; General Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: -The application of the new computer program COCON (Constitutions from Connectivities) to the 2D-NMR data sets of three different complex natural products is described. The investigated compounds are proton-poor and therefore underdetermined systems. For such molecules the number of possible constitutions and the computational speed of COCON are of interest. Our investigation is focused on how methods of 13C-NMR chemical shift prediction can assist chemists with regard to refining the selection among the constitutions proposed by COCON.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

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