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Phytochemistry

Volumn 65, Issue 19, 2004, Pages 2711-2717

  Steinbeck, Christoph ^a   Kuhn, Stefan ^a  

^a NONE

Author keywords

Computer assisted structure elucidation; NMR; Structure databases

Indexed keywords

ANALYTIC METHOD; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; COMPUTER SYSTEM; DATA BASE; NUCLEAR MAGNETIC RESONANCE; PROTON NUCLEAR MAGNETIC RESONANCE; STRUCTURE ANALYSIS;

DATABASES, FACTUAL; INTERNET; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE;

EID: 4644245700     PISSN: 00319422     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.phytochem.2004.08.027     Document Type: Article

References (12)

1. Atta-ur-Rahman, and Habib-ur-Rehman Isolation and NMR-studies on rhazimal and strictamine Planta Medica 3 1986 230 231
2. W. Bremser HOSE - A novel substructure code Analytica Chimica Acta 103 1978 355 365
3. 13C NMR chemical shifts Magnetic Resonance in Chemistry 23 1985 271 275
4. M.E. Elyashberg, K.A. Blinov, A.J. Williams, S.G. Molodtsov, G.E. Martin, and E.R. Martirosian Structure elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments Journal of Chemical Information and Computer Sciences 44 2004 771 792
5. M.E. Munk Computer-based structure determination: then and now Journal of Chemical Information and Computer Sciences 38 1998 997 1009
6. R. Neudert, and M. Penk Enhanced structure elucidation Journal of Chemical Information and Computer Sciences 36 1996 244 248
7. E.S. Raymond The Cathedral and the Bazaar first ed. 1999 O'Reilly and Associates Sebastopol, CA
8. V. Schutz, V. Purtuc, S. Felsinger, and W. Robien Csearch-stereo - a new generation of NMR database systems allowing three-dimensional spectrum prediction Fresenius Journal of Analytical Chemistry 359 1997 33 41
9. C. Steinbeck The automation of natural product structure elucidation Current Opinion in Drug Discovery and Development 4 2001 338 342
10. C. Steinbeck Seneca: a platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry Journal of Chemical Information and Computer Sciences 41 2001 1500 1507
11. C. Steinbeck Computer-assisted structure elucidation J. Gasteiger Handbook on Chemoinformatics vol. 2 2003 Wiley-VCH Weinheim 1378 1406
12. C. Steinbeck, S. Kuhn, and S. Krause NMRShiftDB - Constructing a chemical information system with open source components Journal of Chemical Information and Computer Sciences 43 2003 1733 1739