We can assign proton 12 (3.564 ppm) based on its integration of 2H and its COSY correlation to proton 11. Proton 7’s peak at 6.163 ppm is split into a triplet by the two 8 protons, confirming the assignment.Īll that remains are protons 12 and 13. Once proton 8 has been assigned, we can easily assign proton 7 based on the remaining COSY correlation for proton 8. Therefore, we can assign proton 10 as 5.209 ppm and proton 11 as 3.754 ppm. In the Plot Editor, click File and double clicks to open a folder lapyouts.A3. Type or click Print and start with any 1D layout. To differentiate protons 10 and 11, take a look at our COSY table 3.754 ppm shows two COSY correlations, while 5.209 ppm only shows one. Further Remark of locating the layout : If you cannot find the layout: a. From this list, we can easily assign proton 8 as the peak at 2.068 ppm based on its integration of 2 protons. Based on the COSY, proton 9 couples protons at 2.068 ppm (2H), 3.754 ppm (1H), and 5.209 ppm (1H). Thymidine’s structure suggests that proton 9 should couple protons 8, 10, and 11. Now that proton 9 has been assigned, the fun really begins. The remaining protons are doublets, triplets, and multiplets that can be assigned by 2-dimensional COSY. The peak also integrates to 1 proton, supporting the assignment. The chemical shift of 11.256 ppm supports this assignment, as imide protons often show up far downfield. The only proton that should show up as a singlet is proton 6, as it has no neighboring protons that would split the peak (the nearest proton is 5 bonds away!). To change a carbon to another atom deselect the current tool and then click on the carbon to change and enter the lower case element symbol. Use the tool pallet to make rings and chains. Starting with a new page draw the molecule you wish to simulate. There is only one singlet in the ¹H-NMR spectrum. To Predict NMR spectra and Stack the results 1. Therefore, the peak at 7.690 ppm must represent proton 4! The integration and chemical shift support the assignment, as proton 4 is the only aromatic proton in the structure. The long-range coupling constant observed for proton 3 (J=1.2 Hz, split into a doublet by proton 4) is reflected in the coupling constant for proton 4 (J=1.2 Hz, split into a quartet by proton 3). Protons that are coupled to each other should exhibit the same coupling constant. The peak is split into a doublet with a coupling constant of 1.2 Hz, reflecting the long-range coupling between protons 3 and 4, which also supports this assignment. The high field chemical shift supports this assignment. The only peak with an integration of 3 is the doublet at 1.770 ppm. Proton 3 is the only methyl group in the structure, and therefore must integrate to 3 protons.
In addition, the unique OMNIC Series Software one-click spectral search feature combined with our extensive spectral libraries collections makes it easy to identify material components from a selected FT-IR or Raman spectrum within the data set.To begin, let’s start with proton 3.
The fully configurable data visualization tools give complete control over viewing and data interaction, vastly simplifying the process of working with large data sets.Īs a fully integrated add-on application, OMNIC Series Software gives you access to the extensive set of data processing and analysis functions of the Thermo Scientific™ OMNIC™ Professional Software, performing calculations on whole time-series or just an individual time profile or spectrum. Use a number of specialized 2D and 3D display options to reveal information on even the smallest molecular transformations. With configurable time profiles, the OMNIC Series Software can extract the hidden chemical information in your data for a complete picture of changes. Quickly configure the OMNIC Series Software for standard experiments (e.g., simple GC-IR, TGA-IR, and kinetics measurements), as well as more complex experiments using timed and triggered events to optimize the experimental conditions and obtain the most meaningful data.Ĭreate multiple user-defined time profiles during real-time data collection and in post-collection reprocessing using a number of calculation methods including Gram-Schmidt Reconstruction (GSR), chemigram, peak area or height and Thermo Scientific™ TQ Analyst™ Software quantitation methods.