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DFT/NMR integrated approach: a valid support to the total synthesis of chiral molecules |
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| Authors: | Chini Maria Giovanna Riccio Raffaele Bifulco Giuseppe |
| Affiliation: | Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano, Salerno, Italy. |
| Abstract: | The analysis of the configuration of kedarcidin chromophore and palau'amine through quantum chemical calculation of Js and chemical shifts suggests a fast and convenient quantum chemical approach that can be applied prior to proceeding to the total synthesis of complex natural compounds in order to avoid loss of time and resources employed in the total synthesis of wrong diastereoisomers. |
| Keywords: | NMR 13C NMR quantum chemical calculations natural products spin‐spin coupling constants GIAO structure elucidation density functional theory kedarcidin palau'amine |
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