Chemistry: Spectra

This online NMR database is for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. It also has peer-reviewed submission of datasets by its users.

Spectra library includes:
Compound Dictionary (33,000 compounds);
MS (approx 24,000 spectra);
1H NMR (approx 14,700 spectra);
13C NMR (capprox 13,000 spectra);
FT-IR (approx 51,100 spectra) ;
Raman (approx 3,500 spectra);
ESR (approx 2,500 spectra)

IR spectra = over 7,500 compounds
Mass spectra = over 10,000 compounds
UV/Vis spectra = over 400 compounds
Electronic/vibrational spectra = over 3000 compounds

This three volume set includes over 18,000 FT-IR spectra categorized by chemical functionality and arranged in order of increasing structural complexity. All spectra were run in the Aldrich quality control labs and have been confirmed by other spectroscopic and chromatographic analyses. Includes extensive cross references by chemical name, molecular formula, CAS number, and Aldrich catalog number.

v. 1. Non-aromatic hydrocarbons, halogenated hydrocarbons, alcohols, ethers, mercaptans, & sulfides.
v. 2. Non-aromatic amines, nitro & nitroso compounds, ketones, aldehydes & carboxylic acids.
v. 3. Non-aromatic amino acids, esters, lactones, anhydrides, amides, nitriles & cumulated double bonds.
v. 4. Aromatic hydrocarbons, halides, ethers, and phenols.
v. 5. Aromatic alcohols, mercaptans, sulfides, amines, nitro & nitroso compounds.
v. 6. Aromatic ketones, aldehydes, & carboxylic acids.
v. 7. Aromatic amino acids, esters, lactones, anhydrides, acid halides, amides, nitriles & cumulated double bonds.
v. 8. Aromatic 5-membered single and fused-ring heterocycles.
v. 9. Aromatic 6-membered single and fused ring heterocycles & N-oxides.
v. 10. Sulfur-oxygen compounds, phosphorous compounds, oximes, alkynes, steroids, indole alkaloids, silanes, boranes & miscellaneous compounds.
v. 11. Cumulative index

Includes more than 12,000 spectra classified by functional group and structural presentation.

This three volume set of 12,000 high-resolution 75MHz 13C and 300MHz 1H FT-NMR spectra is arranged according to functionality.