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Use of the program gNMR to calculate NMR spectrum

Learn how to calculate NMR spectrum using gNMR program with an example of ethanol. Download the demo version from Adept Science's website or copy the old PC version, then follow step-by-step instructions to assign shifts and generate spectra.

jamescmurphy
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Use of the program gNMR to calculate NMR spectrum

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  1. Use of the program gNMR to calculate NMR spectrum Example: etanol: CH3-CH2-OH; see: http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi Assign. Shift(ppm)A 3.687 B 2.61 C 1.226

  2. Demo version of gNMR can be downloded from the web: • http://www.adeptscience.co.uk/products/lab/gnmr/ • Alternatively • an old PC-version can be copied via ÁK. • gNMR is to be found on PC computers in VRI-121

  3. Go to folder (gNMR) which includes gNMR program:

  4. Double click gNMR:

  5. Press “Run”

  6. Press ”Start with an empty molecule”:

  7. Type in appropriate values for ethanol: For example as: No protone n 1 CH3 3 2 OH 1 3 CH2 2 J=0 J=7 Hz J=0 Assign. Shift(ppm)A 3.687 B 2.61 C 1.226

  8. Press “Spectrum”:

  9. Expand CH2 spectrum: move curse on left side of CH2 spectrum

  10. Click and drag to the right side of the CH2 spectrum

  11. Release and click:

  12. Right click:

  13. Integrate:

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