Athanor by arbastro
download
Help center

How to label a structure with its chemical shifts

In the Predicted NMR window, press Show shifts on the structure. Each predicted shift is written beside its atom as a label on the page. One Ctrl+Z removes them all.

Needs an internet connectionOn a Mac, Ctrl is Cmd.

Steps

  1. Open the prediction for the structure: Object › Chemistry › Predict 1H NMR (or 13C).
  2. Press Show shifts on the structure. A message says how many atoms were labeled, for example "Labeled 3 atoms with predicted shifts. Undo removes them all."
  3. Close the window to see the drawing. Each label is ordinary text, so you can move it with Select (V) where it sits too close to another.

Ethyl acetate with its predicted 1H shifts, 1.24, 4.11 and 2.04, written beside the atoms.Ethyl acetate with its predicted 1H shifts, 1.24, 4.11 and 2.04, written beside the atoms.

To take them away, press Ctrl+Z once.

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.

Is this helpful?

Last updated Nov 12, 2026