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Acetophenone H NMR

This document contains an NMR prediction for a molecule containing benzene and carbonyl groups. It provides: 1) Predicted chemical shifts for protons, including two doublets at 7.96 and 7.46 ppm and a singlet at 2.50 ppm. 2) Details on how the chemical shifts were calculated based on benzene protons and corrections for functional groups. 3) Predicted 1H coupling constants between protons, including several 7.5 Hz couplings between ortho protons.

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kobir96
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2K views2 pages

Acetophenone H NMR

This document contains an NMR prediction for a molecule containing benzene and carbonyl groups. It provides: 1) Predicted chemical shifts for protons, including two doublets at 7.96 and 7.46 ppm and a singlet at 2.50 ppm. 2) Details on how the chemical shifts were calculated based on benzene protons and corrections for functional groups. 3) Predicted 1H coupling constants between protons, including several 7.5 Hz couplings between ortho protons.

Uploaded by

kobir96
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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ChemNMR 1H Estimation

7.96

7.46
2.50

7.68 7.96

7.46

Estimation quality is indicated by color: good, medium, rough

9 8 7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 7.96 7.26 1-benzene


0.60 1 -C(=O)C
0.10 general corrections
CH 7.96 7.26 1-benzene
0.60 1 -C(=O)C
0.10 general corrections
CH 7.46 7.26 1-benzene
0.11 1 -C(=O)C
0.09 general corrections
CH 7.46 7.26 1-benzene
0.11 1 -C(=O)C
0.09 general corrections
CH 7.68 7.26 1-benzene
0.19 1 -C(=O)C
0.23 general corrections
CH3 2.50 0.86 methyl
1.69 1 alpha -C(=O)-1:C*C*C*C*C*C*1
-0.05 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner, constant and vector


7.96 6
1 7.5 H-C*C-H
4 1.5 H-C*C*C-H
2 1.5 H-C*CH*C-H
7.96 4
3 7.5 H-C*C-H
6 1.5 H-C*C*C-H
2 1.5 H-C*CH*C-H
7.46 3
4 7.5 H-C*C-H
2 7.5 H-C*C-H
1 1.5 H-C*CH*C-H
7.46 1
6 7.5 H-C*C-H
2 7.5 H-C*C-H
3 1.5 H-C*CH*C-H
7.68 2
3 7.5 H-C*C-H
1 7.5 H-C*C-H
4 1.5 H-C*CH*C-H
6 1.5 H-C*CH*C-H
2.50 8

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