Athanor by arbastro
download
Help center

How to predict a 1H NMR spectrum

Select 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.

Needs an internet connectionOn a Mac, Ctrl is Cmd.

Steps

  1. Draw or insert the structure, for example ethyl acetate (press / and type ethyl acetate).

  2. Select it with Select (V).

  3. Choose Object › Chemistry › Predict 1H NMR in the Main menu, or press Ctrl+K and type predict nmr.

  4. The Predicted NMR window opens on the ¹H tab. The spectrum is drawn at the top and the table below lists each signal:

    Column What it says
    δ (ppm) The predicted chemical shift
    90% range Where the true shift falls 90% of the time
    Mult. The splitting: s, d, t, q and so on
    J (Hz) The coupling constant
    Integral How many protons the signal stands for
    Environment Which group the protons belong to, such as OCH₂

    The Predicted NMR window for ethyl acetate: the spectrum and a table of three signals at 4.11, 2.04 and 1.24 ppm.The Predicted NMR window for ethyl acetate: the spectrum and a table of three signals at 4.11, 2.04 and 1.24 ppm.

  5. Tick Integral to draw the integral curve over the spectrum.

    The 1H spectrum with its integral curve drawn over the peaks.The 1H spectrum with its integral curve drawn over the peaks.

Prediction

These are predicted shifts, not measured ones, and the window says so in its note: predicted by Athanor Resonantia H, with a typical error of 0.08 ppm on held-out data. Multiplicities and J are first-order estimates from typical couplings, not part of the prediction. See How accurate predicted NMR shifts are.

Next

NMR and spectraHow to copy NMR data as journal textIn 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.NMR and spectraHow accurate predicted NMR shifts areOn data the model never saw, predicted 1H shifts are typically within 0.08 ppm and 13C shifts within 0.7 ppm. Each shift comes with a 90% range. Multiplicities, J values and carbon types are worked out from the structure, not predicted.

Is this helpful?

Last updated Nov 12, 2026