JSpecView/JSME/nmrdb/NIH-Resolver Demo II

Enable Editing | Name It! Capture Image
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) RSC SpectraSchool Assigned Spectra Examples: IPA-1HNMR IPA-13CNMR TCB-1HNMR TCB-13CNMR carvone-IR carvone-MS 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. Note that the three applets can be combined easily in any combination. JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) Draw a chemical structure or search for a chemical identifier such as caffeine or CCOCC, then press . Note that these spectra are just predictions. They may differ significantly from actual NMR spectra.
credits: JSmol and page development: Bob Hanson JSME: Peter Ertl, Bruno Bienfait JSpecView: Robert Lancashire, Bob Hanson nmrdb: Luc Patiny NIH Resolver: Markus Sitzmann Java2Script: Zhou Renjian |