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2D‐NMR‐Guided Constitutional Analysis of Organic Compounds Employing the Computer Program C OCON [#]
Author(s) -
Lindel Thomas,
Junker Jochen,
Köck Matthias
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<573::aid-ejoc573>3.0.co;2-n
Subject(s) - chemistry , computer program , set (abstract data type) , carbon 13 nmr , process (computing) , product (mathematics) , computational chemistry , proton nmr , natural product , data set , range (aeronautics) , biochemical engineering , organic chemistry , computer science , artificial intelligence , aerospace engineering , programming language , geometry , mathematics , engineering
The computer program C OCON is introduced as a tool for the comprehensive structure elucidation of unknown organic compounds. In particular, structural proposals made on the basis of the molecular formula and of 2D‐NMR experiments can be analyzed for the existence of alternative constitutions being in agreement with the same data set. The computational speed grounds on the evaluation of ambiguous long‐range connectivity information during the process of structure generation. The data set experimentally obtained for the marine natural product oroidin ( 1 ) was selected, because proton‐poor compounds usually cause uncertainties in NMR‐based structure determinations. The calculation results encourage to move from the experience‐based analysis of NMR chemical shifts or of MS fragmentations to the automated evaluation of routinely available connectivity information.