【名称】ChemExper化学品目录CDD (包括MSDS、5000张红外谱图)




The database contains currently more than 70 000 chemicals, 16000 MSDS, 5000 IR spectra and more than 20 suppliers. It is the only chemical database that lets you SUBMIT your own data! 




You can find a chemical by its molecular formula, IUPAC name, common name, CAS number, catalog number, substructure or physical characteristics 






【名称】nmrdb.org (NMR谱图数据库及NMR谱图预测)




This is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals.


This NMR predictor allows to predict the spectrum from the chemical structure based on Spinus (Structure-based Predictions In NUclear magnetic resonance Spectroscopy), which is an on-going project for the development of structure-based tools for fast prediction of NMR spectra developed by Gasteiger (http://www2.chemie.uni-erlangen.de/services/spinus/index.html)。 SPINUS – WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts. 






【名称】BioMagResBank (BMRB): 多肽、蛋白质、核酸等的核磁共振数据存储库






BioMagResBank (BMRB) is the publicly-accessible depository for NMR results from peptides, proteins, and nucleic acids recognized by the International Society of Magnetic Resonance and by the IUPAC-IUBMB-IUPAB Inter-Union Task Group on the Standardization of Data Bases of Protein and Nucleic Acid Structures Determined by NMR Spectroscopy. In addition, BMRB provides reference information and maintains a collection of NMR pulse sequences and computer software for biomolecular NMR. Access to data in BMRB is free directly from its web site (URL http://www.bmrb.wisc.edu) and ftp site (ftp.bmrb.wisc.edu) and will remain so as public funding permits. The concept of a biomolecular NMR data bank developed under a five-year research grant awarded to the University of Wisconsin-Madison from the National Library of Medicine, National Institutes of Health. This grant was phased out after that period, and a Request for Applications was issued by the NIH for future support of this activity. BMRB at t he University of Wisconsin-Madison won this competition, has been supported since 1 September 1996 by the National Library of Medicine, NIH under grant 1 P41 LM05799. The current award for five years expires on 31 August 2004. 




In collaboration with the Protein Data Bank (PDB, Brookhaven National Laboratories) and Nucleic Acid Data Bank (NDB, Rutgers University), BMRB aims to develop into the collection site for structural NMR data in proteins and nucleic acids. Steps are being taken at BMRB to achieve this capability, which will include transmission of all relevant data to the PDB and NDB collections. In addition, BMRB has the goal of archiving NMR-specific data including assigned chemical shifts, J-couplings, relaxation rates, and chemical information derived from NMR investigations (for example, hydrogen exchange rates and pKa values)。 In developing these collections BMRB intends to be responsive to the needs and priorities of the scientific community. The operating policy at BMRB is monitored and shaped by its Advisory Board which meets once each year to review progress and set priorities. The Advisory Board is composed of representatives from laboratories that originate and/or use data within the BMRB p urview.






【名称】NIST Chemistry WebBook




The November 1998 release of The NIST WebBook is the fifth edition of the NIST Chemistry WebBook. It contains thermochemical data for over 5000 organic and small inorganic compounds, reaction thermochemistry data for over 8000 reactions, IR spectra for over 5000 compounds, mass spectra for over 10,000 compounds, electronic / vibrational spectra for over 3000 compounds, constants of 


diatomic molecules (spectroscopic data) for over 600 compounds, Ion energetics data for over 14,000 compounds, and thermophysical property data for 16 fluids There are many avenues for searching the database. Structures are given for most species, as well as common and commercial names. 




Formula Name 


Partial formula 


CAS registry number 


Structure based 


Ion energetics 


Vibrational and electronic spectra 


Molecular weight 








【名称】粉末衍射模式数据库PowBase (Powder Patterns Database) 




PowBase is a “minimum database” of constant wavelength powder patterns. The data files (zipped) contain either a CIF file or a .dat file (the latter can be viewed by WinPLOTR, option INSTRM=0)。 


The search output produces entry numbers with hyperlink to the raw data (zipped files), the formula, wavelength, a comment, and a reference with email address. Some pertinent hyperlinks may be added, and also a VRML 3D view, sometimes.


【地址】 http://sdpd.univ-lemans.fr/powbase/










































The Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions of 99 elements and energy levels of 52 elements. ASD contains data on about 900 spectra from about 1 ? (?ngstr?ms) to 200 μm (micrometers), with about 70,000 energy levels and 91,000 lines, 40,000 of which have transition probabilities listed. The most current NIST-evaluated data associated with each transition are integrated under a single listing.






【名称】小型光谱数据库下载Optical Databases Download Page 




Here you will find collections of spectra, each contained in SpecManager databases for optical spectroscopy. 


Ludmila Tumanova’s collection of quantitative IR (13 entries) and FT-IR (2 entries)






【名称】ACD/Web Librarian环境下的色谱应用数据库




The Public Chromatography Applications Database under ACD/Web Librarian contains applications provided by Agilent, Alltech, Eprogen (Eichrom), GL Sciences, Hamilton, Argonaut (Jones Chromatography), Polymer Laboratories, and Regis. The database can be searched by numerous chromatographic parameters, as well as by structure, substructure, and structural similarity. For example, if you work with a novel compound, you will be able to retrieve chromatographic applications that were successfully used to separate compounds with similar chemical structures. This structure-based search capability, combined with the high quality of data and total number of applications (1830 HPLC/GC separations), has proven to be an invaluable resource for chromatographers facing the challenge of new method development.


It’s a FREE Service, but you must register first at I-Lab






【名称】Atomic Line List (原子吸收、发射性能数据)




This is a compilation of approximately 923,000 allowed, intercombination and forbidden atomic transitions with wavelengths in the range from 0.5 ? to 1000 μm. It’s primary intention is to allow the identification of observed atomic absorption or emission features. The wavelengths in this list are all calculated from the difference between the energy of the upper and lower level of the transition. No attempt has been made to include observed wavelengths. Most of the atomic energy level data have been taken from the Atomic Spectra Database provided by the National Institute of Standards and Technology (NIST)。 






【名称】ECDYBASE (The Ecdysone Handbook)




The “ Ecdysone Handbook ” was originally created by René Lafont and Ian D. Wilson and published in 1992 by the Chromatographic Society (Nottingham, U.K.)。 Its aim was to provide general data on all natural ecdysteroids described so far. Each data sheet contained (whenever available) spectroscopic (UV, IR, MS and NMR) and chromatographic data together with a few selected general references. As the ecdysteroid family continued to increase, a second enlarged edition was published in 1996, but the number of compounds is still growing (more than 300 compounds were described at the onset of year 2000)。 


Owing to the limited number of people interested by such a Handbook, a printed version is no longer justified, and moreover the problem of updating content was a major one. This led to the idea of developing a new concept, making a proper use of modern communication tools. A decision was taken to transform the Handbook in a database made freely available on the web to anyone interested in ecdysteroids.












碳-13核磁共振波谱数据库系统始建于1982年,它是国内第一个比较大型的碳-13 NMR谱图数据库系统,主要用于有机化合物结构的自动解析。数据类型包括各类有机化合物的碳-13 NMR谱图数据,如天然产物,金属有机化合物, 毒物等各类化合物。数据项包括化合物名称、分子式、化合物重量、化学位移、多重性、实验条件、相关的文献等。 


















【名称】质谱:Mass Spectrometry Database,American Academy of Forensic Sciences 




This library is a “subset” of one that has been compiled over a period of many years by Dr. Graham Jones and colleagues in Edmonton, Alberta, Canada. Pure drug spectra, plus a few breakdown products and pure metabolite standards have been edited into a single library. The first version of this library contained about 1500 entries. A separate library of metabolites, endogenous compounds and artifacts is under construction, but may be 1-2 years from completion of the first draft (it’s an incredibly time consuming process!!)。




The current library is aafsdrug.zip. Click on the file name to download. This file consists of the component files of this library, compressed with the utility pkzip, into a single “zip” file. This saves space and allows a shorter, easier download than if the individual uncompressed files were available. A list of entries can be downloaded separately as an MS Excel v. 4 spreadsheet file that can be viewed with most spreadsheet and many database programs.


Software Compatibility


Libraries made available by the committee primarily designed to be compatible with HP 5970/71/72/73 series instruments that have PC-based DOS/Windows ChemStation operating systems. See the Software Compatibility page for a fuller discussion and the availability of libraries translated for other mass spectrometers. 






【名称】糖类(碳水化合物)拉曼谱图库SPECARB (Raman Spectra of Carbohydrates)




SPECARB is an experimental database containing Raman spectra of carbohydrates. It is intended to contain solid state Raman spectra of carbohydrates from the monomers and their derivatives to complex polysaccharides. Unless otherwise stated, the spectra are sampled on a Perkin Elmer System 2000 interferometer using a Nd:YAG laser. To obtain comparable spectra they will be recorded using the following parameters






【名称】eCrystals – Southampton (晶体结构数据共享库)




The information contained within an entry in this archive is all the underlying data generated during the course of a structure determination from a single crystal x-ray diffraction experiment. This information is freely available and allows the reader to a) assess the validity of the dataset or b) repeat the experiment or c) use the data for further studies.


An individual entry consists of three parts: 


Core bibliographic data, such as authors, affiliation and a number of chemical identifiers, 


Data collection parameters that allow the reader to assess at a glance certain aspects of the crystallographic dataset, 


Files available for download. These files are: visualisations of the raw data (。jpg), the raw data itself (。hkl), experimental conditions (。htm), outputs from stages of the structure determination (_xs.lst, _xl.lst & .res), the final structural result (。cif & .cml) and the validation report of the derived structure (_checkcif.htm)。 


This archive is running on GNU EPrints open archive software, a freely distributable archive system available from software.eprints.org. 









(很全,MS,FT_IR,FT_NMR,在搜索出来的同名化合物列表中,点击标有Fluka标记 的产品,才能查看到IR,NMR,Sigma标记 可以看到IR)




The NIST Chemistry WebBook




(较全,IR,UV,MS,Gas,Ion Clustering Data……)
















(应用化学数据库中心包括:稀土萃取数据库,稀土物理化学性质数据库,碳-13 NMR数据库和化合物活性数据库。)




有机化合物数据库Organic Compounds Database, Virginia Tech








SDBS: NIMC有机物谱图库,日本




(MS,IR,1H NMR,13C NMR,ESR,Raman)


来源:小木虫论坛 作者:gruyclewee、nishishabi8879


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