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How to copy NMR data as journal text

In the Predicted NMR window, press Copy as journal text. The data is copied as one line in journal style, for example "¹H NMR (400 MHz, CDCl3, predicted) δ 4.11 (q, J = 7.0 Hz, 2H), ...". Paste it with Ctrl+V.

Needs an internet connectionOn a Mac, Ctrl is Cmd.

Steps

  1. Open the prediction: select the structure and choose Object › Chemistry › Predict 1H NMR (or 13C).

  2. Press Copy as journal text under the table.

    The buttons under the NMR table, with Copy as journal text first.The buttons under the NMR table, with Copy as journal text first.

  3. Paste it where you need it with Ctrl+V.

For ethyl acetate the ¹H line reads:

¹H NMR (400 MHz, CDCl3, predicted) δ 4.11 (q, J = 7.0 Hz, 2H), 2.04 (s, 3H), 1.24 (t, J = 7.0 Hz, 3H).

The line names the field and the solvent, lists each signal from high to low shift with its multiplicity, J and integral, and says predicted.

Warning

Keep the word "predicted" when you paste this into a manuscript. Measured data from your own spectrum belongs in the experimental section; predicted data does not replace it.

NMR and spectraHow to predict a 1H NMR spectrumSelect the structure and choose Object › Chemistry › Predict 1H NMR. The Predicted NMR window shows the spectrum and a table of shifts, each with its 90% range, multiplicity, coupling constant, integral and environment.

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Last updated Nov 12, 2026