ACD/Lite Companion software v.4.5 for "Organic Structure Analysis"

This software is a companion to "Organic Structure Analysis" by P. Crews, J.Rodriguez and M. Jaspars. For the beginning student in NMR spectroscopy, it enables you to study literally thousands ofhypothetical cases using our unique prediction algorithm.

Features:

• molecular drawing interface
• zoomable spectrum display window
• tables of chemical shifts and (HNMR only) coupling constants
• automatic numbering
• label by atom number or shift (or intensity, for HNMR)
• display as discrete or realistic lines, ppm or Hz
• peak-to-peak or point-to-point measuring
• calculate mixtures of variable ratio
• (HNMR) simulation of double resonance experiment
• (HNMR) model 3D effects with the Karplus equation
• (CNMR) show J-modulation, off-resonance, splitting
• (CNMR) solvent options with variable concentration
• peak integration
• highlighting shows you atom-peak assignment at a glance
• full professional report-making capability of ChemSketch
• export spectrum to ASCII

Limitations:

• can be run only from CD-ROM on a PC
• require Windows 95, 98 or NT
• only 300 start-ups of HNMR Spectrum Generator, CNMR Spectrum Generator and ChemSketch, or one year of usage before expiring
• no Dictionary in ChemSketch
• input molecules can contain no more than 15 heavy atoms, 3 heteroatoms, and 2 rings