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Although ca. 1 mln. times less sensitive than 1 H NMR spectroscopy, 13 C NMR spectroscopy is widely used for characterizing organic and organometallic compounds, primarily because 1H-decoupled 13C-NMR spectra are more simple, have a greater sensitivity to differences in the chemical structure, and, thus, are better suited for identifying ...
Chemical shift δ is usually expressed in parts per million (ppm) by frequency, because it is calculated from [5] =, where ν sample is the absolute resonance frequency of the sample, and ν ref is the absolute resonance frequency of a standard reference compound, measured in the same applied magnetic field B 0.
Proton NMR spectra of most organic compounds are characterized by chemical shifts in the range +14 to -4 ppm and by spin–spin coupling between protons. The integration curve for each proton reflects the abundance of the individual protons. Simple molecules have simple spectra.
SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
Typical 13 C NMR chemical shifts of carbohydrate ring carbons are 60–110 ppm In the case of simple mono- and oligosaccharide molecules, all proton signals are typically separated from one another (usually at 500 MHz or better NMR instruments) and can be assigned using 1D NMR spectrum only.
13 C NMR Spectrum of DMSO-d 6. Pure deuterated DMSO shows no peaks in 1 H NMR spectroscopy and as a result is commonly used as an NMR solvent. [2] However commercially available samples are not 100% pure and a residual DMSO-d 5 1 H NMR signal is observed at 2.50ppm (quintet, J HD =1.9Hz). The 13 C chemical shift of DMSO-d 6 is 39.52ppm (septet ...
For diamagnetic organic compounds, assignments of 1 H and 13 C NMR spectra are extremely sophisticated because of the large databases and easy computational tools. In general, chemical shifts for protons are highly predictable, since the shifts are primarily determined by shielding effects (electron density).
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]