Computer-aided structure elucidation of neolignans.
This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the structural elucidation of new compounds.
Costantin
Mara B
MB
Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513-970, São Paulo, SP, Brazil.
Ferreira
Marcelo J P
MJ
Rodrigues
Gilberto V
GV
Emerenciano
Vicente P
VP
D000465:Algorithms; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D017705:Lignans / Q000032:analysis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D015394:Molecular Structure; D010944:Plants / Q000737:chemistry*; D012984:Software
D017705:Lignans