Literature DB >> 15181625

Automated structure elucidation of two unexpected products in a reaction of an alpha,beta-unsaturated pyruvate.

Gary J Sharman1, Ian C Jones, Mark P Parnell, Michael C Willis, Mary F Mahon, Dean V Carlson, Antony Williams, Mikhail Elyashberg, Kirill Blinov, Sergey G Molodtsov.   

Abstract

The reaction between an alpha,beta-unsaturated pyruvate and ethyl diazoacetate (EDA) yielded two unexpected products. The structures of these products were determined by automated elucidation of the chemical structures using spectroscopic inputs of a series of 1D and 2D NMR data using the computer program ACD/Structure Elucidator, StrucEluc. The formation of these products is rationalised. Their structures were also confirmed by x-ray crystallography. Copyright 2004 John Wiley & Sons, Ltd.

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Year:  2004        PMID: 15181625     DOI: 10.1002/mrc.1396

Source DB:  PubMed          Journal:  Magn Reson Chem        ISSN: 0749-1581            Impact factor:   2.447


  2 in total

1.  Statistical filtering for NMR based structure generation.

Authors:  Jochen Junker
Journal:  J Cheminform       Date:  2011-08-11       Impact factor: 5.514

2.  Theoretical NMR correlations based Structure Discussion.

Authors:  Jochen Junker
Journal:  J Cheminform       Date:  2011-07-28       Impact factor: 5.514

  2 in total

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