Structure Elucidator
Use C/H NMR, mass spectral, and IR data to predict the structure of a compound. Search the internal database and create Custom User Databases to self train the software for more accurate results.
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/Structure Elucidator identifies the structure of an organic compound based on its C-13 NMR data (1D). Multiplicity information from DEPT 135 and DEPT 90 or APT experiments is desirable but not necessary. ACD/Structure Elucidator provides suggested structures from two-atom fragment overlap using the unique fragment-based rules system which is part of the highly successful ACD NMR predictive packages. It allows the user to observe the process of structure identification. The program will display a number of possible structures, with comparison of on-screen experimental and fragment spectra, or, in the case of failure, a set of structural fragments corresponding to portions of the spectrum which you can then use on your own to help assemble the structure of the unknown compound. It includes filters for 1H NMR, IR peaks, mass spectral (MW) data and elemental composition filters. It is fully integrated with other ACD software: ChemSketch NMR Manager, NMR Predictors and Databases. ACD/Structure Elucidator is a self-training system: if you are not satisfied with the accuracy of spectral calculations for a new class of compounds, you can create and/or update your own data base with experimental chemical shifts. So if subsequently you open your data base and make calculations for any new compound, the program automatically will use the information from both your created data base and the internal data base.