The NMR window

Open it

Select a structure, then either:

• choose Object › Chemistry › Predict 1H NMR or Predict 13C NMR in the Main menu,
• right-click the structure and choose NMR, or
• press Ctrl+K, type predict nmr and pick one.

The top row

• ¹H and ¹³C switch between the proton and carbon predictions.
• Field sets the spectrometer frequency for the drawing: 300, 400, 500 or 600 MHz for ¹H (101 MHz is shown for ¹³C at 400 MHz). It changes how close multiplets sit, not the shifts.
• Integral draws the integral curve.
• Solvent is CDCl₃. The other solvents in the list (DMSO-d₆, D₂O, CD₃OD) are not predicted yet: the model is trained on CDCl₃, and the list says so.

The spectrum

Drag across the spectrum to zoom into that range. Double-click to see the whole spectrum again.

The table

One row per signal. For ¹H: shift, 90% range, multiplicity, J, integral and environment. For ¹³C: shift, 90% range, type and environment.

The buttons

Button	Does
Copy as journal text	Copies the data in the format journals use. See How to copy NMR data as journal text.
Show shifts on the structure	Writes each shift beside its atom. See How to label a structure with its chemical shifts.
Insert spectrum	Puts the spectrum on the page as a figure.
CSV	Saves the table as a CSV file.
JCAMP-DX	Saves the spectrum as a JCAMP-DX file, the standard exchange format for spectra.

The note at the bottom says where the prediction comes from and how accurate it typically is.