A new program to 13C NMR spectrum prediction based on tridimensional models

Spectroscopy

Volumn 15, Issue 2, 2001, Pages 99-117

  Magri, Fátima M M ^a   Militão, Júlio S L ^b   Ferreira, Marcelo J P ^a   Brant, Antônio J C ^a   Emerenciano, Vicente P ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSIDADE FEDERAL DE RONDÔNIA   (Brazil)

Author keywords

13C NMR prediction; Interatomic distances; Sesquiterpene lactones; Specialist system; Tridimensional models

Indexed keywords

CONFORMATIONS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

INTERATOMIC DISTANCES;

ATOMS;

SESQUITERPENE LACTONE DERIVATIVE;

ACCURACY; ANALYTIC METHOD; ARTICLE; ATOM; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONFORMATION; PREDICTION; SPECTRUM;

EID: 0034795308     PISSN: 07124813     EISSN: None     Source Type: Journal    
DOI: 10.1155/2001/193851     Document Type: Article

References (38)

1. DARC substructure search system: A new approach to chemical information
2. Structure elucidation and artificial intelligence
3. Fully automated structure elucidation - A spectroscopist's dream comes true
4. Computer assisted analysis of carbon-13 NMR spectral data
5. 13C spectral analysis
6. A inteligência artificial aplicada a química de produtos naturais. O Programa SISTEMAT. Parte I - Bases teóricas
7. A inteligência artificial aplicada a química de produtos naturais. O Programa SISTEMAT. Parte II - Organização dos programas e aplicativos
8. Recent advances in the automated structure elucidation system, CHEMICS. Utilization of two-dimensional NMR spectral information and development of peripheral functions for examination of candidates
9. Computer-based structure determination: Then and now
10. Assemble 2.0: A structure generator
11. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy
12. CSEARCH: A computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
13. 13C NMR spectra based on an open set of additivity rules
14. A new approach to the determination of molecular spatial structure based on the use of spectra and computers
15. 13C spectra simulation
16. 13C par intelligence artificielle: Le problème de la codification
17. Spectra estimation for computer-aided structure determination
18. Neural network prediction of C-13 NMR chemical shifts of substituted benzenes
19. Computer aided method for chemical structure elucidation using spectral databases and C-13 NMR correlation tables
20. Carbon-13 NMR spectra of sesquiterpene lactones
21. A constraints generator in structural determination by microcomputer
22. Applications of artificial intelligence for chemical inference. 40. Computerized approach to the verification of carbon 13 nuclear magnetic resonance spectral assignments
23. Lignans and sesquiterpene lactones from Artemisia sieversiana and Inula racemosa
24. Grandilobalides A, B and C, sesquiterpenes from the liverwort Porella grandiloba
25. Sesquiterpene lactones from Saussurea lappa
26. Sesquiterpene lactones of Centaurea scoparia
27. Two proazulenes from Achillea ceretanica Sennen
28. A costic acid guaianyl ester and other constituents of Podachaenium eminens
29. Eremophilane-type sesquiterpenes from fresh rhizomes of Petasites japonicus
30. Neuartige sesquiterpenlactone und neue acetylenverbingen aus Athanasia-Arten
31. Sesquiterpene lactones of Tithonia diversifolia. Stereochemistry of the tagitinins and related compounds
32. Sesquiterpene lactone from Helianthus grosseserratus
33. REGRAS: An auxiliary program for pattern recognition and substructure elucidation of monoterpenes