Simple Examples of Structure Elucidation

Abstract

AbstractThis chapter can be considered as an introduction to practical approaches used for structure elucidation based on the application of Structure Elucidator. For this purpose 22 relatively simple structural tasks adopted from the textbook by M. Reichenbächer and J. Popp, “Challenges in molecular structure determination,” Springer, 2012 serve as examples of structure elucidation from 1D and 2D NMR, MS, IR, and UV spectra. The reader has an opportunity to compare manual solutions to the problems explicitly explained in the cited textbook with those obtained with the aid of Structure Elucidator. A detailed description of the manual solutions is available on Springer server (http://extras.springer.com/2012/978-3-642-24389-9). The student is given the unique possibility to repeat all CASE analyses to obtain the solution to each problem as described in the previous chapters. For this purpose the student can use a limited version of Structure Elucidator which can be downloaded for free (www.acdlabs.com/TeachingSE). All spectroscopic data required for each task is already presented in electronic formats appropriate for use with the program. The student may vary the axioms formulated for solving a given task and follow how the solution changes depending on the user assumptions. We believe that the reader, who works through this chapter, in combination with solving all challenges, would acquire the knowledge and skill necessary to solve the complicated real-world problems given in Chaps. 4 and 5.KeywordsChemical ShiftMolecular FormulaHMBC SpectrumChemical Shift AssignmentCorrect StructureThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.