title: NMR studies on dental adhesive monomer complete assignment of 13C-NMR spectrum and geometrical study of 5-methacryloylaminosalicylic acid.
abstract: The 13C-NMR spectrum of 5-methacryloylaminosalicylic acid (MASA), including six quarternary carbon signals, was assigned through a combination of analyses of DEPT and 2D NMR spectra such as CH-cosy and the HMBC spectrum. A computer-generated empirical prediction of the 13C-NMR chemical shifts of MASA agreed with observed values except at C1 and 2'-CH3. The geometry of the methacryloylamino portion in polar and nonpolar media seemed to differ based on analyses of the combination of two-dimensional NOE experiments and a computer simulation using molecular orbital calculations.
authors.affiliation: Institute for Medical and Dental Engineering, Tokyo Medical and Dental University, Japan.
authors.forename: S
authors.initials: S
authors.lastname: Ito
authors.forename: S
authors.initials: S
authors.lastname: Fujisawa
mesh_terms: D000636:Aminosalicylic Acids / Q000737:chemistry*; D003198:Computer Simulation; D001840:Dental Bonding; D017220:Dentin-Bonding Agents / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008689:Methacrylates / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure
chemical_list: D000636:Aminosalicylic Acids; D017220:Dentin-Bonding Agents; D008689:Methacrylates; C074497:N-methacryloyl-5-aminosalicylic acid