ACD/HNMR

ACD/H-NMR from Advanced Chemistry Development (ACD) Labs calculates H-NMR spectra under any basic frequency. The system uses 3D molecular structure minimization and Karplus relationships to predict proton-proton coupling constants. The software recognizes spectral differences among diastereotopic protons, cis-trans isomers of alkenes, syn-anti isomers of amides, oximes, hydrazones, and nitrosa-mines. The base data set includes more than 1,000,000 experimental chemical shifts and 250,000 experimental coupling constants. To quantify intramolecular interactions in new organic structures and to predict their chemical shifts, ACD/HNMR uses an algorithm based on intramolecular interaction parameters to quantify intramolecular interactions in new organic structures and to predict their chemical shifts. [Pg.201]

Van Bramer S (1997) ACD/CMR and ACD/HNMR spectrum prediction software. Concepts in Magnetic Resonance 9 271-273. [Pg.166]