DFT/NMR integrated approach: a valid support to the total synthesis of chiral molecules.
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.
Chini
Maria Giovanna
MG
Dipartimento di Scienze Farmaceutiche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano, Salerno, Italy.
Riccio
Raffaele
R
Bifulco
Giuseppe
G
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
D003516:Cycloparaffins; D053281:Enediynes; D006146:Guanidines; D009281:Naphthalenes; D013141:Spiro Compounds; C080542:kedarcidin chromophore; C438976:palau'amine