H NMR Predictor
Predict H 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
ACD/HNMR Predictor calculates accurate proton NMR spectra under any basic frequency. The most accurate spectra are obtained for solutes in non-polar non-aromatic solvents. Calculated chemical shifts and coupling constants are provided with 95% confidence intervals. HNMR Predictor explains the predicted shift. The (new) Calculation Protocol window allows direct examination, as histogram plot display, on a nucleus by nucleus basis, of which structures within the database were used for the predictions. In this way all database structures utilized for the prediction of a single molecule can be screened one nuclear center at a time. Includes an internal DAT file with over 400 000 experimental chemical shifts and 55 000 experimental coupling constants. To quantify intramolecular interactions in new organic structures and to predict their chemical shifts, ACD/HNMR uses a unique algorithm based on intramolecular interaction parameters for over 3000 structural fragments, which have been carefully derived from experimental data using ACD's specially developed data processing approaches. (Note: only ACD/HNMR DB will permit you to see and search the internal database.) Incorporates a self-training system. You can create and/or update your own data base with new experimental chemical shifts and coupling constants. 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 and the internal data base so that the accuracy of calculations is improved. The user data base can have user-defined data fields which you can also search. Recognizes spectral differences between the following types of isomeric structures: diastereotopic protons, cis-trans isomers of alkenes, syn-anti isomers of amides, oximes, hydrazones and nitrosamines. Allows you to calculate exact spectra for any strongly coupled system with up to 8 magnetically non-equivalent nuclei (spin 1/2) or more if some nuclei are magnetically equivalent. Allows 3D molecular structure minimization and utilizes Karplus relationships to predict the proton-proton coupling constants. Generates spectral plots with exact line numbers, intensities, locations and assignments. Simulates double resonance and plots integral curves. Dynamically assigns HNMR lines, chemical shifts and coupling constants to the hydrogen atom(s) involved. Allows modification of the spectrum scale and chemical shift units, and zooming into any spectral region. Allows you to control the representation (realistic or discrete lines) and labeling of HNMR lines. Other versions available: restricted "economy" mode. Databases available: ACD (81,000 structures).