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1
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0142110700
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Earlier computer programs systematically evaluating NMR spectroscopical data without HMBC-guided structure generators: DENDRAL: [1a] G. Schroll, A. M. Duffield, C. Djerassi, B. G. Buchanan, G. L. Sutherland, E. A. Feigenbaum, J. Lederberg, J. Am. Chem. Soc. 1969, 91, 7440-7445.
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Schroll, G.1
Duffield, A.M.2
Djerassi, C.3
Buchanan, B.G.4
Sutherland, G.L.5
Feigenbaum, E.A.6
Lederberg, J.7
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2
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0011987302
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[1b] D. H. Smith, N. A. B. Gray, J. G. Nourse, C. W. Crandell, Anal. Chim. Acta 1981, 133, 471-497.
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Anal. Chim. Acta
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Smith, D.H.1
Gray, N.A.B.2
Nourse, J.G.3
Crandell, C.W.4
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3
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0003112926
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[1c] M. R. Lindley, N. A. B. Gray, D. H. Smith, C. Djerassi, J. Org. Chem. 1982, 47, 1027-1035.
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J. Org. Chem.
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Lindley, M.R.1
Gray, N.A.B.2
Smith, D.H.3
Djerassi, C.4
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5
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0142110695
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CHEMICS: [1e] H. Abe, I. Fujiwara, T. Nishimura, T. Okuyama, T. Kida, S. Sasaki, Comput. Enhanced Spectosc. 1983, 1, 55-62.
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Comput. Enhanced Spectosc.
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Abe, H.1
Fujiwara, I.2
Nishimura, T.3
Okuyama, T.4
Kida, T.5
Sasaki, S.6
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8
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0028018917
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[1h] S. V. Ley, K. Doherty, G. Massiot, J.-M. Nuzillard, Tetrahedron 1994, 42, 12267-12280.
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(1994)
Tetrahedron
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Ley, S.V.1
Doherty, K.2
Massiot, G.3
Nuzillard, J.-M.4
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9
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0029404452
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[1j] J. M. Nuzillard, W. Naanaa, S. Pimont, J. Chem. Inf. Comput. Sci. 1995, 35, 1068-1073.
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J. Chem. Inf. Comput. Sci.
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Nuzillard, J.M.1
Naanaa, W.2
Pimont, S.3
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12
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0028468416
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Consideration of HMBC-derived information during the structure generation: CISOC-SES: [2a] C. Peng, S. Yuan, C. Zheng, Y. Hui, J. Chem. Inf. Comput. Sci. 1994, 34, 805-813.
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J. Chem. Inf. Comput. Sci.
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Peng, C.1
Yuan, S.2
Zheng, C.3
Hui, Y.4
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0002626283
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[2b] C. Peng, S. Yuan, C. Zheng, Z. Shi, H. Wu, J. Chem. Inf. Comput. Sci. 1995, 35, 539-546.
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J. Chem. Inf. Comput. Sci.
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Peng, C.1
Yuan, S.2
Zheng, C.3
Shi, Z.4
Wu, H.5
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14
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0344698001
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LUCY: [2c] C. Steinbeck, Angew. Chem. 1996, 108, 2108-2110; Angew. Chem. Int. Ed. Engl. 1996, 35, 1984-1986.
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Angew. Chem.
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Steinbeck, C.1
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16
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0001191091
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Eds.: D. H. Attaway, O. R. Zaborsky, Plenum Press, New York
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D. J. Faulkner in Marine Biotechnology, vol. 1 (Eds.: D. H. Attaway, O. R. Zaborsky), Plenum Press, New York, 1993, p. 459-474.
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Marine Biotechnology
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Faulkner, D.J.1
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18
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0001460191
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[5a] B. Reif, M. Köck, R. Kerssebaum, H. Kang, W. Fenical, C. Griesinger, J. Magn. Reson. 1996, A118, 282-285.
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(1996)
J. Magn. Reson.
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Reif, B.1
Köck, M.2
Kerssebaum, R.3
Kang, H.4
Fenical, W.5
Griesinger, C.6
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19
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0030048856
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[5b] M. Köck, B. Reif, W. Fenical, C. Griesinger, Tetrahedron Lett. 1996, 37, 363-366.
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Tetrahedron Lett.
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Köck, M.1
Reif, B.2
Fenical, W.3
Griesinger, C.4
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20
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0001151386
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For a preliminary communication on the application of the COCON computer program to problems with fixed hybridization states, see: [6a] T. Lindel, J. Junker, M. Köck, J. Mol. Model. 1997, 3, 364-368.
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J. Mol. Model.
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Lindel, T.1
Junker, J.2
Köck, M.3
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21
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0042758120
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See also: [6b] M. Köck, J. Junker, W. Maier, M. Will, T. Lindel, Eur. J. Org. Chem. 1999, 579-586.
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Eur. J. Org. Chem.
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Köck, M.1
Junker, J.2
Maier, W.3
Will, M.4
Lindel, T.5
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22
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32644447581
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[7a] S. Forenza, L. Minale, R. Riccio, E. Fattorusso, J. Chem. Soc., Chem. Commun. 1971, 1129-1130.
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J. Chem. Soc., Chem. Commun.
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Forenza, S.1
Minale, L.2
Riccio, R.3
Fattorusso, E.4
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23
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0002379568
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[7b] E. E. Garcia, L. E. Benjamin, R. I. Fryer, J. Chem. Soc., Chem. Commun. 1973, 78-79.
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(1973)
J. Chem. Soc., Chem. Commun.
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Garcia, E.E.1
Benjamin, L.E.2
Fryer, R.I.3
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24
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0019825508
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[7c] R. P. Walker, D. J. Faulkner, D. van Engen, J. Clardy, J. Am. Chem. Soc. 1981, 103, 6772-6773.
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J. Am. Chem. Soc.
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Walker, R.P.1
Faulkner, D.J.2
Van Engen, D.3
Clardy, J.4
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25
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0344266307
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note
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2", "2 × =CH-", and "2 × >C=".
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26
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0345128715
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note
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Based on HSQC information, H,C correlations are translated into connectivities between the heteroatoms themselves. Hydrogen atoms are not treated as separate atoms, because the definition of atom types implies how many hydrogen substituents a heteroatom bears.
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27
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0344698000
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note
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C > 35: If the carbon atom belongs to a methyl group, it must not be connected to another carbon atom.
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28
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0344697997
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note
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2-hybridized.
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29
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0344697996
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note
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13C dimension is quite large.
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30
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0345560220
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note
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The size of the total free sphere be the sum of the sizes of the first-sphere and the second-sphere segments of an atom.
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31
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0004055425
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Pergamon, Oxford
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D. D. Perrin, W. L. F. Armarego, Purification of Laboratory Chemicals, 3rd ed., Pergamon, Oxford, 1988. Eur. J. Org. Chem. 1999, 579-586
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(1988)
Purification of Laboratory Chemicals, 3rd Ed.
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Perrin, D.D.1
Armarego, W.L.F.2
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