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Structure Elucidation Using Strict Structure Generation

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Computer–Based Structure Elucidation from Spectral Data

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 89))

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Abstract

Part III is divided into two chapters—Chaps. 4 and 5. These chapters are the most important for those who want to become proficient in the routine application of CASE analysis for solving structural problems which appear in analytical laboratories. Here CASE-based solutions to 66 real-world structural problems are fully explained. Spectroscopic data for the problems were adopted mainly from Organic Letters and Journal of Natural Products, the corresponding articles being published in recent years (2011–2013). For computer-based structure elucidation, the problems we selected were primarily related to molecules possessing unique or unprecedented skeletons. Spectroscopic data for these problems are also (as described in Chap. 3) available in the form of electronic tables coded in the formats needed by Structure Elucidator. The student therefore has the possibility to repeat the solutions described in Part III and perform additional computational experiments to follow how the results change depending on the composition of the initial axiom set. This chapter describes 33 real-world problems which are solved using strict structure generation. This program mode assumes that all HMBC and COSY correlations are of “standard” lengths corresponding to the coupling constants 2−3 J CH and 2−3 J HH correspondingly.

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Authors and Affiliations

  1. Moscow Department, Advanced Chemistry Development, Moscow, Russia

    Mikhail E. Elyashberg

  2. ChemConnector Inc., Wake Forest, NC, USA

    Antony J. Williams

Authors
  1. Mikhail E. Elyashberg
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  2. Antony J. Williams
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Correspondence to Mikhail E. Elyashberg .

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Elyashberg, M.E., Williams, A.J. (2015). Structure Elucidation Using Strict Structure Generation. In: Computer–Based Structure Elucidation from Spectral Data. Lecture Notes in Chemistry, vol 89. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-46402-1_4

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