| |||
|
Enter an identifier such as a chemical name or SMILES string, or enable editing and draw a compound.
Then click
to see a simulated spectrum. Or load your own spectrum by dragging a file into the blue box or using
a right-click to access the pop-up menu.
To select atoms on the structure, click  from the menu, then click on an atom.
To select a peak, just click on it. Clickable peaks are the ones with a red tab at the top.
This page illustrates how we can use JSME (the JavaScript Molecular Editor) along with JSpecView to quickly get a simulated spectrum for a compound of our choice. JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) and Lausanne, Switzerland (nmrdb, for structure-to-spectrum). |
info clear spectrum integration (drag to zoom; right-click for menu; note that OH and NH may not be shown)