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Structure Elucidator

Figure Bl.13.4. The inversion-recovery detennination of the carbon-13 spin-lattice relaxation rates in melezitose. (Reproduced by pemiission of Elsevier from Kowalewski J and Maler L 1997 Methods for Structure Elucidation by High-Resolution N R ed Gy Batta, K E Kover and Cs Szantay (Amsterdam Elsevier) pp 325-47.)... Figure Bl.13.4. The inversion-recovery detennination of the carbon-13 spin-lattice relaxation rates in melezitose. (Reproduced by pemiission of Elsevier from Kowalewski J and Maler L 1997 Methods for Structure Elucidation by High-Resolution N R ed Gy Batta, K E Kover and Cs Szantay (Amsterdam Elsevier) pp 325-47.)...
This is the domain of structure elucidation, which, for most part, utilizes information from a battery of spectra (infrared, NMR, and mass spectra). [Pg.3]

After approaches to the solution of the major tasks in chemoinformatics have thus been outlined, these methods are put to work in specific applications. Some of these apphcations, such as structure elucidation on the basis of spectral information, reaction prediction, computer-assisted synthesis design or drug design, are presented in Chapter 10. [Pg.9]

Structure elucidation systems that utilized information from several spectroscopic techniques were initiated in the late 1960s at Toyohashi, Japan, and at the University of Arizona. [Pg.11]

Similarity search appears as an extremely useful tool for computer-aided structure elucidation as well as for molecular design. Here the similarity property principle is involved. This may be stated as ... [Pg.291]

Similarity search appears as an extremely useful tool for computer-aided structure elucidation as well as molecular design. [Pg.315]

Two systems will be introduced below on the one hand the DENDRAL system for automatic structure elucidation [25], which was one of the first expert systems on the other hand the EROS system [26], which can be used for simulating reactions. [Pg.480]

P7] N.A. B. Gray, Computer-Assisted Structure Elucidation, Wiley, New York, 1986. [Pg.485]

To identify the main methods and tools available for the computer prediction of spectra from the molecular structure, and for automatic structure elucidation from spectral data... [Pg.515]

Furthermore, the prediction of and NMR spectra is of great importance in systems for automatic structure elucidation. In many such systems, aU isomers with a given molecular formula are automatically produced by a structure generator, and are then ranked according to the similarity of the spectrum predicted for each isomer to the experimental spectrum. [Pg.518]

In many cases, structure elucidation with artificial neural networks is limited to backpropagation networks [113] and, is therefore performed in a supervised man-... [Pg.536]

M. S. Madison, K.-P. Schulz, A. A. Korytko, M. E. Munk, SESAMI an integrated desktop structure elucidation tool, Internet Journal of Chemistry, 1998, 1, 34. [Pg.537]

However, better use of spectral information for more rapid elucidation of the structure of a reaction product, or of a natural product that has just been isolated, requires the use of computer-assisted structure elucidation (CASE) systems. The CASE systems that exist now are far away from being routinely used by the bench chemist. More work has to go into their development. [Pg.623]

The other is the Organic Structure Elucidation work book created by Professor Bradley D Smith (Notre Dame)... [Pg.555]

WebSpectra includes 75 problems All the problems display the and C spectra several with DEPT or COSY enhancements A number include IR spectra Organic Structure Elucidation contains 64 problems all with and C NMR IR and mass spectra The exercises in both WebSpectra and Organic Structure Elucidation are graded according to difficulty Give them a try... [Pg.555]

FIGURE 13 27 These two welcome screens open the door to almost 150 spectroscopy problems The screens are used with permission of Professors Craig A Merlic (WebSpectra) and Bradley D Smith (Organic Structure Elucidation) See the text for the respective URLs... [Pg.555]

The antimalarial properties attributed to preparations from Dichroa febrifuga by the Chinese were confirmed about 1944 and two alkaloids, febrifugine (999) and isofebrifugine (1000), were isolated eventually. After difficult structural elucidations, syntheses of ( )-febrifugine followed it proved to be half as active as the natural material, itself far better than quinine, but the therapeutic index was disappointingly low (67HC(24-l)490). [Pg.148]

Echinomycin (131) has been shown to be an antitumor agent and to have antiviral and antibacterial properties. Its structure elucidation represents a triumph for and mass spectral studies (75JA2497). It has been demonstrated that echinomycin functions by inhibiting RNA synthesis in organisms such as Staphylococcus aureus. Echinomycin, levomycin and actinoleutin are members of the quinoxaline-peptide antibiotic family and all contain one or more quinoxaline rings (67MI21402). [Pg.195]

As a class the penicillins do not have a characteristic UV absorption spectrum. UV spectra did, however, play an important role in the structure elucidation of some of the penicillin degradation products during the early structure studies (B-49MI51104). [Pg.303]

The early investigations of the reactions of the penicillin class of compounds were largely of a degradative nature, and were primarily associated with structure elucidation. These have been discussed in detail (B-49MI51102) and some of the principal transformations are outlined in Schemes 2, 3 and 4 using benzylpenicillin as an example. Some of these reactions will be discussed in greater detail later in this section. [Pg.303]

The first step for any structure elucidation is the assignment of the frequencies (chemical shifts) of the protons and other NMR-active nuclei ( C, N). Although the frequencies of the nuclei in the magnetic field depend on the local electronic environment produced by the three-dimensional structure, a direct correlation to structure is very complicated. The application of chemical shift in structure calculation has been limited to final structure refinements, using empirical relations [14,15] for proton and chemical shifts and ab initio calculation for chemical shifts of certain residues [16]. [Pg.254]


See other pages where Structure Elucidator is mentioned: [Pg.3]    [Pg.11]    [Pg.57]    [Pg.96]    [Pg.516]    [Pg.535]    [Pg.535]    [Pg.535]    [Pg.568]    [Pg.656]    [Pg.555]    [Pg.3]    [Pg.306]    [Pg.14]    [Pg.285]    [Pg.323]    [Pg.137]    [Pg.50]    [Pg.51]    [Pg.69]    [Pg.70]    [Pg.75]   
See also in sourсe #XX -- [ Pg.244 ]

See also in sourсe #XX -- [ Pg.3 , Pg.12 , Pg.13 , Pg.14 , Pg.15 , Pg.16 , Pg.17 , Pg.18 , Pg.19 , Pg.20 , Pg.21 , Pg.22 , Pg.23 ]




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A Band Assignments and Structural Elucidation

A Novel Strategy for Computer-Aided Structure Elucidation

ACD/Structure Elucidator

Active pharmaceutical structure elucidation

Aided Structure Elucidation Strategies

Alkaloid structural elucidations

Alkamine structure elucidation

Amaryllidaceae alkaloids isolation and structure elucidation

Amphidinolide structure elucidation

Analysis structure elucidating

Analytical techniques, structure elucidation

Application of linear free energy relationships to elucidate E2 transition state structure

Automated molecular structure elucidation

Automated structure elucidation

Automated structure elucidation via MS

Baccharis myrsinites structure elucidation

Backbone structural elucidation

Band Assignment and Structural Elucidation

Band Assignment and Structure Elucidation

Biosynthesis structure elucidation

Chemical perspective structure elucidation

Chemical structure elucidation

Chiral 56 Structure elucidation metabolite

Codeine structural elucidation

Combinatorial chemistry structure elucidation

Computed-Assisted Structure Elucidation

Computed-Assisted Structure Elucidation CASE)

Computer-Assisted Structure Elucidation

Computer-Assisted Structure Elucidation CASE)

Computer-aided structure elucidation

Computer-aided structure elucidation methods

Computer-assisted structure elucidation CASE) programs

Correlated spectroscopy structure elucidation

Design structure elucidation

Discovery and Structural Elucidation

Discovery and Structure Elucidation

Discovery research elucidating structures

Drug metabolism studies structural elucidation

Electron ionization structural elucidations

Elucidating Structural Characteristics of Catalysts at the Nanometer or Atomic Level

Elucidating Structure-Function Relationships in Bulky DNA Lesions From Solution Structures to Polymerases

Elucidation

Elucidation of Structure-Function Relationships in Catalysis

Elucidation of Structures

Elucidation structure

Elucidation structure

Elucidation, by X-ray diffraction structural formula

Fuzzy Logic in Computer-Aided Structure Elucidation

Generate phase, structure elucidation

Heteronuclear multiple-bond structure elucidation

Heteronuclear multiple-quantum structure elucidation

Identification and Structure Elucidation

Identification and Structure Elucidation of Lichen Substances

Impact of Spectroscopic Methods on Structure Elucidation

Interference structural elucidation

Ion structure elucidation

Isolation and Structure Elucidation

Lipid structural elucidation

Liquid chromatography/Fourier transform structure elucidation

Mass spectra, unknown, molecular structure elucidation

Mass spectrometer structure elucidation

Mass spectrometry structure elucidation

Metabolite identification structure elucidation

Metabolites structure elucidation

Molecular structure elucidation

Morphine structural elucidation

NMR structural elucidation

NMR structure elucidation

NMR structure elucidation organofluorine compounds

Neuropeptide structure elucidation

Nuclear magnetic resonance structural elucidation

Nuclear magnetic resonance structure elucidation

Nuclear magnetic resonance three-dimensional structure elucidation

Occurrence and Structure Elucidation

Organic Structure Elucidation

Organic Structure Elucidation Strategies

Patents structure elucidation

Peptides primary structure elucidation

Peptides, antibiotic structure elucidation

Phenylethanoid glycosides structure elucidation

Pheromones structure elucidation

Physical Methods for Structural Elucidation

Prenyl-naphthoquinone lapachol structural elucidation

Problems with structure elucidation

Protein structure spectroscopic elucidation

Quantum Mechanical Methods for Structure Elucidation

Residual Dipolar Couplings - Use for Structure Elucidation

Resin glycosides structure elucidation

Ribonuclease structure elucidation

Saponins structural elucidation

Saponins structure elucidation

Sesquiterpene structure elucidation

Skeletal structure elucidation

Spectroscopic Methods of Structure Elucidation

Spectroscopy elucidating structure using

Strategies for Elucidating Unknown Molecular Structures

Structural Elucidation An Example

Structural Elucidation and Chemistry of Betanidin

Structural Elucidation and Synthesis

Structural Elucidation of Organic Compounds

Structural Elucidation, Chemical Reaction, and Stereochemistry of Phenethylisoquinoline Alkaloids

Structural elucidation

Structural elucidation glycosides

Structural elucidation of glycosphingolipids

Structural elucidation of saponins

Structural elucidation of unknowns

Structural elucidation software

Structural elucidation techniques

Structure Elucidation - Stereochemistry

Structure Elucidation Group

Structure Elucidation Using All of the Spectroscopic Information Available

Structure Elucidation and Chemistry

Structure Elucidation and Spectroscopy

Structure Elucidation and Synthesis

Structure Elucidation and Synthesis of Stilbenolignans

Structure Elucidation of Carbohydrates by MALDI

Structure Elucidation of Coumarinolignans

Structure Elucidation of Flavonolignans

Structure Elucidation of a Sesquiterpene

Structure elucidation INDEX

Structure elucidation by MS, IR, NMR spectroscop

Structure elucidation compounds from reaction with

Structure elucidation from crystal

Structure elucidation from crystal powders

Structure elucidation methionine

Structure elucidation natural products

Structure elucidation of saponins

Structure elucidation problem, application

Structure elucidation software

Structure elucidation successes

Structure elucidation successes 442 Subject

Structure elucidation synthesis

Structure elucidation with infrared spectra

Structure elucidation, alkaloids

Structure elucidation, by X-ray diffraction

Structure elucidation, test phase

Structure elucidator CASE program

Strychnine structural elucidation

Surface structure elucidation, methods

Thebaine structure elucidation

Three-dimensional structure elucidation using

To structure elucidation

Unknown compounds structural elucidation

Use in Structural Elucidation

Viridiofungins structure elucidation

X-Ray diffraction, elucidation of structural formula, configuration, and conformation

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