ACD/CNMR Predictor

ACD/CNMR Predictor also includes the ACD/ChemSketch product module.

Prediction Features

Please note the following:

• Calculate and display accurate ¹³C NMR spectra, chemical shifts and coupling constants.
• Neural Net prediction algorithm has been added.
• Display the Calculation Protocol Window enabling you to see the fragments contributing to each calculated shift.
• Highlight interactively, the relationship between a tabular value and its associated numbered nuclear center.
• ACD/CNMR Predictor contains a History Window that displays all of the structures used for spectral calculations during the current program session. This window allows you to load (or save) all of the structures to (or from) a file on a disk, print them, and then to import a new list of up to 99 structures from an SDfile.
• Use the included ACD/ChemSketch with its full-featured capabilities of drawing chemical structures and creating reports. It also includes ACD/Dictionary and ACD/Tautomers for fast and easy drawing of complex structures and checking their tautomeric forms.
• Recognize tautomeric forms before prediction.
• Perform solvent-specific prediction:
  • Choose from a list of solvents to include in the prediction dataset.
• Set desired frequency for predicted spectra.
• Set desired line widths for predicted spectra.
• Save predicted spectra and chemical structures for later review.
• View predicted spectra in Hz or ppm units.
• Utilize fully interactive zooming features to focus on various spectral regions of predicted spectra.
• Hide chemical structures so that produced spectra can be used as a teaching tool.

Databasing Features

• Build user databases with chemical structures and experimental 13C chemical shifts to improve predictions.
• Automatically search the database for exact matches before generating a prediction.
• Search databases by structure, substructure, structural similarity, multiple structure fragments, chemical shift, coupling constant, solvent, chemical formula, molecular weight, NMR technique, and literature reference, as well as assigned chemical shifts and spin systems.
• Search database(s) by shift correlations.
• Search the database for similar structures to the one selected with one of five different algorithms: Tanimoto, Dice, Cosine, Hamming distance, and Euclidean distance.
• Search the database for more stable tautomers when performing a structure search.
• View the user database in 3 modes: One Record, Tile, or Table view. Table view allows:
  • Sorting the table data by any data column.
  • Creating and printing reports in the Table form.
  • Navigating with ease between record entries.
• Sort the chemical shift search results by Hit Quality Index (HQI).
• Estimation of chemical shifts when right clicking on the mouse button.
• Search stereoisomeric structures with the stereo search option.
• Substructure search query can include Markush structures.
• Customize the database window layout with Forms View. Lay out the database window panes according to your preference, and save the customized layout setting.