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Computer-Assisted Structure Elucidation
2007This article describes NMR approaches to determine the molecular structure of a small organic molecule. The use of one- and two-dimensional spectra is described. The proton and carbon shifts determined are used to identify the best molecular matches among more than 30 million PubChem structures. Molecular carbon skeletons can be generated from 2-D homo-
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The Structure Elucidation of Haprolid
Synthesis, 2017The assignment of two stereocenters of the natural product haprolid through the application of a profile hidden Markov model (HMM) and its confirmation through total synthesis of the natural product and of two of its diastereomers are reported. The structure elucidation of this polyketide-peptide hybrid natural product is a telling showcase of how ...
Markus Kalesse +6 more
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Total Synthesis and Structural Elucidation of (−)-Maurenone
The Journal of Organic Chemistry, 2005AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Crossman, Julia Stephanie +1 more
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Strategies of Structure Elucidation
2015Different strategies regarding the application of the system depending on the specific features of the problem under analysis are discussed in this chapter. The input of 1D and 2D NMR spectroscopy data (automated and manual) to the program and the creation of electronic data tables are outlined.
Mikhail E. Elyashberg +1 more
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[Structure elucidation of gestodene].
Arzneimittel-Forschung, 1986The structure of 17 alpha-ethinyl-17 beta-hydroxy-18-methyl-4,15-estradien-3-one (gestodene) was elucidated by the spectrometric methods UV, IR, NMR, MS.
G, Cleve +4 more
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Structure Elucidation of Putisolvins
The present thesis investigates the cyclic lipopeptides putisolvins I and II through two independent yet complementary studies. The thesis details the structural elucidation of putisolvins I and II through UHPLC-MS using chiral column, multidimensional NMR spectroscopy, and computational analysis, which allowed for the assignment of 9 out of 12 ...openaire +1 more source
Challenging Structure Elucidator
2011This chapter will review examples of challenges solved using StrucEluc and will demonstrate all of the diverse approaches for computer assisted structure elucidation discussed in this volume. The examples will include (1) the elucidation of a family of complex alkaloid natural product structures (2) the elucidation of unexpected reaction products in a ...
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Structural elucidation of saponins
1995Publisher Summary Saponins constitute an important class of secondary metabolites from plant and animal domains. They display a broad spectrum of biological activities that have raised the interest of phytochemists for the past 40 years. With molecular weights ranging from 600 to 2000 daltons, their structures are complex.
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