title: DFT/NMR integrated approach: a valid support to the total synthesis of chiral molecules.
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.
authors: Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano, Salerno, Italy.
authors: Maria Giovanna
authors: MG
authors: Chini
authors: Raffaele
authors: R
authors: Riccio
authors: Giuseppe
authors: G
authors: Bifulco
mesh_terms: D003198:Computer Simulation; D003516:Cycloparaffins / Q000032:analysis* / Q000138:chemical synthesis*; D053281:Enediynes / Q000032:analysis* / Q000138:chemical synthesis*; D006146:Guanidines / Q000032:analysis* / Q000138:chemical synthesis*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards; D008956:Models, Chemical; D008968:Molecular Conformation; D009281:Naphthalenes / Q000032:analysis* / Q000138:chemical synthesis*; D011789:Quantum Theory; D012015:Reference Standards; D012680:Sensitivity and Specificity; D013141:Spiro Compounds / Q000032:analysis* / Q000138:chemical synthesis*; D013237:Stereoisomerism
chemical_list: D003516:Cycloparaffins; D053281:Enediynes; D006146:Guanidines; D009281:Naphthalenes; D013141:Spiro Compounds; C080542:kedarcidin chromophore; C438976:palau'amine