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Organic letters

Computer-assisted constitutional assignment of large molecules: COCON analysis of ascomycin.


PMID 16118875

Abstract

[structure: see text] The computer-assisted constitutional assignment of ascomycin (1) is discussed. This example demonstrates that the NMR-based structure generator COCON is able to analyze data sets of organic molecules covering the full known range in size and complexity. The structural proposals of ascomycin were validated by calculating the 13C NMR chemical shifts using the computer program SpecEdit. The enhanced calculation time of COCON achieved by preorganizing the input data is also demonstrated for the data sets of aflatoxin B1 (2), 11-hydroxyrotenone (3), and haemoventosin (4).