NMR Spectrum Prediction Service

In organic synthesis, NMR technology can not only analyze the structure and configuration of reactants or products, but also have a wide range of applications in the study of charge distribution and localization effects in synthesis reactions, and the discussion of reaction mechanisms. NMR spectroscopy can finely characterize the charge distribution of each hydrogen nucleus or carbon nucleus. By studying the interaction between the metal ion and the ligand in the complex, the relationship between the nature and structure of the complex can be clarified on a microscopic level, which is useful for organic synthesis. The study of the reaction mechanism is mainly achieved by the study of the product structure and the speculation of the kinetic data. NMR is an important method for structural identification of organic compounds. Groups are generally identified based on chemical shifts; the number of coupling splitting peaks and coupling constants determine the group linkage relationship; the proton ratio of each group is determined based on the integrated area of ​​each H peak. NMR spectroscopy can be used in the study of chemical dynamics, such as intramolecular rotation, chemical exchange, etc., because they all affect the state of the chemical environment outside the nuclear, so the spectrum should be reflected. NMR is also used to study polymerization reaction mechanism and polymer sequence structure.

NMR spectrum. Figure 1. NMR spectrum.

Overall solutions

In the past ten years or so, with the continuous development of quantum chemical theory and computer hardware and software, the method of quantum chemical calculation of nuclear magnetic resonance parameters (qcc-NMR) has become more mature, The NMR spectrum calculation service provided by CD ComputaBio can often obtain relatively ideal calculation accuracy at a relatively small calculation cost, and the analysis of the calculation results of NMR parameters has gradually developed from the initial simple statistical method to the more complex statistical principle or artificial neural network method.

First, optimize the molecules for which NMR needs to be calculated to obtain the most stable molecular conformation. The set of methods used to optimize molecular structure is not necessarily consistent with the set of methods used to calculate NMR.

Usually a larger basis set is used, and the optimized molecule is used as the initial structure for NMR calculations. In this step, the magnetic shielding value of the sample molecule is calculated.

By subtracting the magnetic shielding value of the same atomic nucleus in the sample molecule from the magnetic shielding value of H and C in the reference, the chemical shift value compared with the experimental measurement value can be obtained.

Services items

Project name NMR Spectrum Prediction Service
Our services
  • The NMR coupling split is predictable.
  • The molecular structure automatically draws the peak map.
  • NMR prediction data information can be printed out.
  • The intensity of the NMR magnetic field can be adjusted.
Cycle Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode The simulation results provide you with the raw data and analysis results of molecular dynamics.
Price Inquiry

CD ComputaBio's NMR spectrum prediction service can reduce the cost of subsequent experiments. NMR spectrum prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us. If you want to know more about service prices or technical details, please feel free to contact us.


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