SDBS Integrated Spectral Database for Organic Compounds

1 SDBS Integrated Spectral Database for Organic CompoundsSample Search for Chemistry 130 Grace Baysinger and Dr. Dave Keller2 SDBS URL and SDBS includes 6 different types of spectra under a directory of the Compounds . The six spectra are: Electron impact Mass spectrum (EI-MS), Fourier transform infrared spectrum (FT-IR) 1H nuclear magnetic resonance (NMR) spectrum 13C NMR spectrum Laser Raman spectrum Electron spin resonance (ESR) spectrum It is possible to search by number of atoms, Spectral peaks, plus compound name, molecular formula, molecular weight, and CAS Registry Welcome Page4 SDBS - Search FormNote.

2 For each peak, a range of values is actually being searched5 Spectra Data Search Tips 13C NMR Search 13C Spectral peaks first as they most closely match your lab data 1H NMR Use midpoints of multiplets as Spectral peak values OH peaks for alcohols and acids, and NH peaks for amines may wander so your values may not agree with the Database IR Only include major peaks in IR search; usually < 2800 cm-16 Spectra Data Search Tips Be sure to omit any peaks due to solvent For Chem 130, the complete range for a Spectral diagram is about: 13C NMR: 0 to ~220 ppm IR:~600 to ~4000 cm-1 1H NMR: 0 to ~12 ppm Add no shift regions ( no peak present)

3 To refine a 13C or 1H NMR search Review of General Search Strategy Search Spectral peaks using conventions required by search interface Search 13C NMR first, IR second, and 1H NMR last Refine using no shift regions for 13C and 1H NMR data Further refine using heteroatom and/or hydrogen data7 SDBS - Tips for Converting Selected Lab Data to Search StrategiesType of SearchLab Data Values SearchedError RangeCaveatsCAS Registry NumberNot available from lab data68-85-0 Use CAS RN to find/confirm physical properties info and view Spectral FormulaC6H5 BrC6H5 BrElement symbols are case sensitive in many resources but not in SDBS.

4 Put MF in Hill System Order (Carbon 1st, Hydrogen 2nd, and then all other elements in alphabetical order).Number of Atoms5-6 Hydrogens, 1-4 Oxygens, No Nitrogen presentHydrogen 5 to 6, Oxygen 1 to 4, Nitrogen 0 to 013C Peaks128, 129, 130, 133, 172 No Shift Region 165-140 and 125-5128,129,130,133,172 No Shift Regions 165 140,125 5+/- is the separator for multiple shifts. Range is defined by two numbers separated by a space. Ranges for multiple peaks put space between upper and lower range of each peak, use comma between each range with no space between comma and values. Complete range for Chem 130 is 0 to ~220 Peaks1688, 1454, 1327, 1294, 936, 7081688,1454,1327,1294,936,708+/-10 Use either a space or a comma as the separator for multiple peaks.

5 Use a hyphen to search a range of values ( 700-750). Only include major peaks, usually < 2800 cm-1 Complete range for Chem 130 is ~700 to ~4000 cm-11H-NMR , , No Shift Region and , , No Shift Region , +/- ppmUse midpoints of multiplets as Spectral peak values. Comma is the separator for multiple shifts. Range is defined by two numbers separated by a space. Ranges for multiple peaks put space between upper and lower range of each peak, use comma between each range with no space between comma and values. Complete range for Chem 130 is 0 to ~12 8 November 2009 Don't use peaks from solvent!

6 813C NMR Spectrum of Unknown9 SDBS 13C NMR Search Peaks, No Shift Regions, and Number of AtomsUse comma with no spaces for multiple peaks. For ranges use space between upper and lower values. Use comma with no spaces for multiple ranges. Peaks=128,129,130,172. No peak region=220 180,110 5N, F, Cl, Br, I, S, P, Si not present10 SDBS - Brief Display of ResultsSummary of available spectra (Yes/No)Review molecular formulas and eliminate some Compounds from further consideration based on heteroatoms present. Remaining Compounds can be quickly compared to unknown using 1H, 13C,and IR spectra as well as functional groups listed in name11 SDBS View 13C NMR in CDCl3for Benzoic Acid (=Unknown)12IR Spectrum of Unknown13 SDBS IR Search Peaks and Number of AtomsPeaks = 1688,1454,1327,1294,936,708N, F, Cl, Br, I, S, P, Si not present14IR Search ResultsResults on each page are sorted by MW.

7 Use heteroatoms and functional groups in chemical name of to help eliminate candidates. 15 SDBS - Viewing IR Spectra for Benzoic Acid161H NMR Spectrum of UnknownFor multiplets, use midpoints as Spectral peak values17 SDBS 1H NMR Search Peaks, No Shift Regions, and Number of AtomsPeaks = , , No shift Regions = , N, F, Cl, Br, I, S, P, Si not present18 SDBS -1H NMR Search Results19 SDBS Viewing 1H NMR (90 MHz in CDCl3) for Benzoic AcidEach hydrogen is labeled and assigned to a peak with a given chemical shift in ppm. Click on peak data button for list of individual 1H NMR Peak Data for Benzoic Aci