C NMR Predictor
Predict C NMR spectra. Structures and Assignments automatically made. View calculation protocol. Search Database by (sub)structure. Create professional reports, cut & paste into MS Word or PowerPoint.
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English
Supported Technologies
Windows 95/98/ME,
Windows XP/2000/NT
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Pricing
- Unspecified -
info@acdlabs.com
800 304 3988
Additional Product Information
Calculate the C-13 NMR spectrum for almost any drawn organic structure, or a mixture of compounds, or a solution to an accuracy of ±5 ppm or better in most cases. The calculated chemical shifts are provided with the confidence limits. CNMR Predictor is based on a large internal data base with a great number of experimental chemical shifts for molecules, and a unique algorithm to quantitate precisely the intramolecular interactions in new organic structures. It calculates the spin-spin interaction of carbon nuclei with the magnetic nuclei of other elements, proceeding from the natural ratio of magnetic isotopes. It recognizes spectral differences between the following types of isomeric structures: cis-trans isomers of alkenes; cis-trans and endo-exo isomers of cyclic structures; and syn-anti isomers of amides, oximes, hydrazones, and nitrosoamines. The calculated spectrum can be expanded in any region, and easily attribute spectrum peaks and chemical shifts to carbons and vice versa. The special Calculation Protocol Window shows how the chemical shift was arrived at. ACD/CNMR Predictor simulates operation of an actual spectrometer, allowing you to choose among different modes of obtaining spectra (off-resonance, DEPT, J-modulation), operating frequency, solvent, and concentration of solute(s). ACD/CNMR Predictor contains a "self-training" system which increases the accuracy of the prediction. You can create and/or update your own data base with new experimental or literature chemical shifts. The next time you open your data base and make calculations for any new compound, the program automatically uses the information from both your opened data base as well as its own internal data bases, so that the accuracy of calculations is increased. Other versions available: restricted ?economy? mode. Databases available: ACD (67,000 structures); Natural Products (6,000 structures).