ACD/2D NMR Predictor

ACD/2D NMR Predictor also includes the ACD/HNMR Predictor, ACD/CNMR Predictor, and ACD/ChemSketch product modules.

Prediction Features

2D NMR Predictor enables you to do the following:

• Simulate 2D NMR spectra for H,H COSY (2J-3J Long-Range), C,H COSY (HSQC, HSQC-DEPT, HMQC, HMBC), C,H COSY(HSQC-TOCSY), N,H COSY* (Direct and long-range), C,C COSY/HSQC-TOCSY (2J-3J and Long-Range), C,C COSY ((INADEQUATE) Direct, and Long-Range), H,H J-resolved (2J-3J and Long-Range), and C,H J-resolved (2J-3J and Long-Range).
• Predict multiplicity-edited 2D spectra.
• Predict undecoupled direct correlations.
• Display data as intensity or contour plots.
• View tables of shifts and coupling constants.
• Correct chemical shifts or coupling constant values and recalculate the spectrum.
• Simulate experimental conditions by specifying the spectrometer frequency and line width.
• Transpose spectrum to simulate experiments with direct or indirect detection.
• Simulate experiments with long-range detection by turning on the long-range coupling constants option.
• Use heteronuclear couplings for all the experiments.
• Simulate an H,H COSY spectrum using a set of chemical shifts and coupling constants.
• Print high-quality spectra and create reports directly in ACD/ChemSketch or through a variety of word processing software packages.
• Improve the 2D NMR predictions by entering your own measurements and assignments in the ACD/CNMR and ACD/HNMR Predictor databases.

Databasing Features

• Update the database with the predicted spectra along with their chemical structures, as well as the miscellaneous information you copied to the User Data and Notes.
• Search by full spectrum or spectral region(s), chemical shifts, spectral parameters, chemical structure and substructure, formula, molecular weight, and user data text.
• Perform spectrum searches according to the Euclidean distance, or squared or absolute difference methods; the search hits will be ranked by HQI (Hit Quality Index).
• Control data that is entered into your corporate databases with Data Forms Manager.
• Manage remote databases through a local or global network with an Oracle-based SQL client-server system.