How to use ChemDraw to predict NMR

ChemDraw Its function is mainly to depict the structure of the compound, chemical reaction equation, chemical flow chart, simple experimental device diagram and other chemical commonly used in the drawing of plane graphics. It is also a component of the largest software package Chemoffice in the world, and the other two components are Chem 3D (molecular structure model) and Chemfinder (chemical database information). This tutorial will take propranolol (propranolol) as an example of how to predict NMR chemical displacements in ChemDraw.

Nuclear magnetic resonance (NMR) is a nuclear nucleus with a non-zero magnetic moment, a zeeman splitting of the spin energy level under the action of an external magnetic field, and a resonance absorbing the physical process of a certain frequency of RF radiation. NMR spectroscopy is a branch of spectroscopy, whose resonant frequency is in the RF band, and the corresponding transitions are the transitions of nuclear spin at the nuclear Zeeman level. It is also one of the most commonly used spectral analysis methods in characterization and structure identification of organic compounds. Among them, NMR (1HNMR) is the most widely used structural analysis method, it is mainly based on the spectra of each peak group of chemical displacement, peak strength, peak group number and peak-splitting conditions to infer the corresponding structural units. ChemDraw the process of predicting the chemical shift of NMR is as follows:

1. First check the chemical structure of propranolol (e.g.).

Propranolol structure diagram

2. Then select "1h-nmr Shifts" under "Structure" to make a 1HNMR prediction (e.g.) for propranolol.


Select 1HNMR Displacement

3. By performing the above operation, the NMR chemical displacement (1HNMR displacement) of propranolol can be obtained (e.g.).


1H-NMR Prediction Results Example

Examples of prediction results

Through the above tutorial, you can learn how to ChemDraw in the NMR chemical displacement prediction, want to know more about ChemDraw and related tutorials please visit the ChemDraw Chinese official website .

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How to use ChemDraw to predict NMR