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A C OCON Analysis of Proton‐Poor Heterocycles – Application ofCarbon Chemical Shift Predictions for the Evaluation of Structural Proposals
Author(s) -
Köck Matthias,
Junker Jochen,
Maier Walter,
Will Martin,
Lindel Thomas
Publication year - 1999
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/(sici)1099-0690(199903)1999:3<579::aid-ejoc579>3.0.co;2-#
Subject(s) - chemistry , proton , computational chemistry , stereochemistry , combinatorial chemistry , organic chemistry , nuclear physics , physics
The application of the new computer program C OCON ( Co nstitutions from Con nectivities) 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 C OCON are of interest. Our investigation is focused on how methods of 13 C‐NMR chemical shift prediction can assist chemists with regard to refining the selection among the constitutions proposed by C OCON .