Search results
Results From The WOW.Com Content Network
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.
Methyl tert-butyl ether (MTBE), also known as tert-butyl methyl ether, is an organic compound with a structural formula (CH 3) 3 COCH 3. MTBE is a volatile, flammable, and colorless liquid that is sparingly soluble in water. [ 1 ]
When interpreting the COSY spectrum, diagonal peaks correspond to the 1D chemical shifts of individual nuclei, similar to the standard peaks in a 1D NMR spectrum. The key feature of a COSY spectrum is the presence of cross-peaks as shown in Figure 1, indicating coupling between pairs of nuclei.
The combination of automated nuclear Overhauser effect spectroscopy (NOESY) cross peak assignment, structure calculation with a fast torsion angle dynamics algorithm. The CYANA package includes the previous DYANA system, that uses simulated annealing combined with molecular dynamics in torsion angle space (torsion angle dynamics).
In liquid-state NMR spectroscopy, the sample to be studied is dissolved in a solvent. Typically, the concentration of the solvent is much higher than the concentration of the solutes of interest. The signal from the solvent can overwhelm that of the solute, and the NMR instrument may not collect any meaningful data.
The database contains also a smaller amount of NMR data from carbohydrates, cofactors and ligands. [1] These data are crossreferenced to 3D structures in the PDB when available. The NMR data are provided in the NMR-STAR file format and a number of format conversion tools are available at the site to convert files from NMR-STAR to other formats. [1]
Carbon satellites in physics and spectroscopy, are small peaks that can be seen shouldering the main peaks in the nuclear magnetic resonance (NMR) spectrum.These peaks can occur in the NMR spectrum of any NMR active atom (e.g. 19 F or 31 P NMR) where those atoms adjoin a carbon atom (and where the spectrum is not 13 C-decoupled, which is usually the case).
In other words, the NMR signal from larger molecules decays more rapidly, leading to line broadening in the NMR spectrum and poor resolution. In an HSQC spectrum in which decoupling has not been applied, peaks appear as multiplets due to J-coupling. Crucially the different multiplet components have different widths.