免费的20个图谱数据库

【名称】

ChemExper

化学品目录

CDD (

包括

MSDS

、

5000

张红外谱图）

【资源简介】

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!

【检索途径】

You

can

find

a

chemical

by

its

molecular

formula,

IUPAC

name,

common

name,

CAS

number

, catalog number

, substructure or physical characteristics

【地址】

per

.be/

【名称】

(NMR

谱图数据库及

NMR

谱图预测

)

【资源简介】

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

(/services/spinus/). SPINUS

-

WEB

currently accepts molecular structures via a Java molecular editor

, and estimates 1H NMR

chemical shifts.

【地址】

/

【名称】

BioMagResBank (BMRB):

多肽、蛋白质、核酸等的核磁共振数据存储库

【资源简介】

Introduction

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 ) and

ftp

site

()

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.

Aims

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.

【地址】

/

【名称】

NIST Chemistry WebBook

【资源简介】

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.

【检索途径】

Formula Name

Partial formula

CAS registry number

Structure based

Ion energetics

Vibrational and electronic spectra

Molecular weight

Author

【地址】

/chemistry

【名称】粉末衍射模式数据库

PowBase (Powder Patterns Database)

【资源简介】

PowBase is a

(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】

/powbase/

【名称】上海有机化学所

: