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Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
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]
For example, a chemical database might store a molecule with stereochemistry unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or racemic. Each of these would be considered a different record in a chemical registry system.
PubChem is a database of chemical molecules and their activities against biological assays.The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of the United States National Institutes of Health (NIH).
3D printed model of 1-methyl-2,3,4,5-tetrakis((trimethylsilyl)ethynyl)-1H-pyrrole structure. CSD Identifier: XURZAN. Each data set in CSD can be openly viewed and retrieved using the free Access Structure service. Through this web-browser based service, users can view the data set in 2D and 3D, obtain some basic information about the structure ...
Download as PDF; Printable version ... This is a list of online databases accessible via the ... Text is available under the Creative Commons Attribution-ShareAlike 4 ...
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Substructure search is used to retrieve from a database of chemicals those which contain the pattern of atoms and bonds specified by a user. It is implemented using a specialist type of query language and in real-world applications the search may be further constrained using logical operators on additional data held in the database.