메뉴 건너뛰기




Volumn 36, Issue 2, 1996, Pages 310-322

Enhanced structural encoding algorithm for database retrievals of carbon-13 nuclear magnetic resonance chemical shifts

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000612111     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950142q     Document Type: Article
Times cited : (7)

References (48)
  • 1
    • 0001731705 scopus 로고
    • HOSE - A Novel Substructure Code
    • Bremser, W. HOSE - A Novel Substructure Code. Anal. Chim. Acta 1978, 103, 355-365.
    • (1978) Anal. Chim. Acta , vol.103 , pp. 355-365
    • Bremser, W.1
  • 2
    • 84986734495 scopus 로고
    • 13C NMR Chemical Shifts
    • 13C NMR Chemical Shifts. Magn. Reson. Chem. 1985, 23, 271-275.
    • (1985) Magn. Reson. Chem. , vol.23 , pp. 271-275
    • Bremser, W.1
  • 3
    • 0027320870 scopus 로고
    • The CSEARCH-NMR Data Base Approach to Solve Frequent Questions Concerning Substituent Effects on Carbon-13 NMR Chemical Shifts
    • Chen, L.; Robien, W. The CSEARCH-NMR Data Base Approach to Solve Frequent Questions Concerning Substituent Effects on Carbon-13 NMR Chemical Shifts. Chemom. Intell. Lab. Syst. 1993, 19, 217-223.
    • (1993) Chemom. Intell. Lab. Syst. , vol.19 , pp. 217-223
    • Chen, L.1    Robien, W.2
  • 5
    • 0028346081 scopus 로고
    • 13C Nuclear Magnetic Resonance Shift Prediction. Spectral Simulation and Library Search
    • 13C Nuclear Magnetic Resonance Shift Prediction. Spectral Simulation and Library Search. Anal. Chim. Acta 1994, 285, 223-235.
    • (1994) Anal. Chim. Acta , vol.285 , pp. 223-235
    • Cheng, H.N.1    Kasehagen, L.J.2
  • 7
    • 0007166118 scopus 로고
    • OPSI: A Universal Method for Prediction of Carbon-13 NMR Spectra Based on Optimized Additivity Models
    • Chen, L.; Robien, W. OPSI: A Universal Method for Prediction of Carbon-13 NMR Spectra Based on Optimized Additivity Models. Anal. Chem. 1993, 65, 2282-2287.
    • (1993) Anal. Chem. , vol.65 , pp. 2282-2287
    • Chen, L.1    Robien, W.2
  • 9
    • 0037764615 scopus 로고
    • Simulation of Carbon-13 Nuclear Magnetic Resonance Spectra of Polycyclic Aromatic Compounds
    • Jensen, K. L.; Barber, A. S.; Small, G. W. Simulation of Carbon-13 Nuclear Magnetic Resonance Spectra of Polycyclic Aromatic Compounds. Anal. Chem. 1991, 63, 1082-1090.
    • (1991) Anal. Chem. , vol.63 , pp. 1082-1090
    • Jensen, K.L.1    Barber, A.S.2    Small, G.W.3
  • 10
    • 0028024711 scopus 로고
    • 13C Nuclear Magnetic Resonance Spectra of Tetrahydropyrans Using Regression Analysis and Neural Networks
    • 13C Nuclear Magnetic Resonance Spectra of Tetrahydropyrans Using Regression Analysis and Neural Networks. Anal. Chim. Acta 1994, 295, 221-231.
    • (1994) Anal. Chim. Acta , vol.295 , pp. 221-231
    • Clouser, D.L.1    Jurs, P.C.2
  • 12
    • 0021455668 scopus 로고
    • Determination of Topological Similarity of Carbon Atoms in the Simulation of Carbon-13 Nuclear Magnetic Resonance Spectra
    • Small, G. W.; Jurs, P. C. Determination of Topological Similarity of Carbon Atoms in the Simulation of Carbon-13 Nuclear Magnetic Resonance Spectra. Anal. Chem. 1984, 56, 1314-1323.
    • (1984) Anal. Chem. , vol.56 , pp. 1314-1323
    • Small, G.W.1    Jurs, P.C.2
  • 18
    • 36849108180 scopus 로고
    • Effect of cis-trans Isomerism on the Carbon-13 Chemical Shifts of Some Unsymmetrically Substituted Ethylenes
    • Savitsky, G. B.; Ellis, P.; Namikawa, K.; Maciel, G. E. Effect of cis-trans Isomerism on the Carbon-13 Chemical Shifts of Some Unsymmetrically Substituted Ethylenes J. Chem. Phys. 1968, 49, 2395-2404.
    • (1968) J. Chem. Phys. , vol.49 , pp. 2395-2404
    • Savitsky, G.B.1    Ellis, P.2    Namikawa, K.3    Maciel, G.E.4
  • 19
    • 5544293093 scopus 로고
    • Additivity in the Carbon-13 Chemical Shifts of 1,2-Disubstituted Ethanes
    • Maciel, G. E.; Simeral, L.; Elliott, R. L.; Kaufman, B.; Cribley, K. Additivity in the Carbon-13 Chemical Shifts of 1,2-Disubstituted Ethanes J. Phys. Chem. 1972, 76, 1466-1469.
    • (1972) J. Phys. Chem. , vol.76 , pp. 1466-1469
    • Maciel, G.E.1    Simeral, L.2    Elliott, R.L.3    Kaufman, B.4    Cribley, K.5
  • 22
    • 0040154144 scopus 로고
    • Calculation of Carbon-13 Chemical Shifts in Simple Hydrocarbons
    • Strong, A. B.; Ikenberry, D.; Grant, D. M. Calculation of Carbon-13 Chemical Shifts in Simple Hydrocarbons J. Magn. Reson. 1973, 9, 145-165.
    • (1973) J. Magn. Reson. , vol.9 , pp. 145-165
    • Strong, A.B.1    Ikenberry, D.2    Grant, D.M.3
  • 23
    • 0016576250 scopus 로고
    • Chemical Shifts and Protonation Shifts in Carbon-13 Nuclear Magnetic Resonance Studies of Aqueous Amines
    • Sarneski, J. E.; Surprenant, H. L.; Molen, F. K.; Reilley, C. N. Chemical Shifts and Protonation Shifts in Carbon-13 Nuclear Magnetic Resonance Studies of Aqueous Amines Anal. Chem. 1975, 47, 2116-2124.
    • (1975) Anal. Chem. , vol.47 , pp. 2116-2124
    • Sarneski, J.E.1    Surprenant, H.L.2    Molen, F.K.3    Reilley, C.N.4
  • 24
    • 84986841275 scopus 로고
    • Substituent Effects on Carbon-13 NMR. Part 2. Chemical Shifts in the Saturated Framework of Secondary Aliphatic Derivatives
    • Ejchart, A. Substituent Effects on Carbon-13 NMR. Part 2. Chemical Shifts in the Saturated Framework of Secondary Aliphatic Derivatives Org. Magn. Reson. 1981, 15, 22-24.
    • (1981) Org. Magn. Reson. , vol.15 , pp. 22-24
    • Ejchart, A.1
  • 25
    • 0038842558 scopus 로고
    • Carbon-13 Nuclear Magnetic Resonance Spectroscopy. III. Chloro-substituted Ethanes and Ethylenes
    • Miyajima, G.; Takahashi, K. Carbon-13 Nuclear Magnetic Resonance Spectroscopy. III. Chloro-substituted Ethanes and Ethylenes J. Phys. Chem. 1971, 75, 331-334.
    • (1971) J. Phys. Chem. , vol.75 , pp. 331-334
    • Miyajima, G.1    Takahashi, K.2
  • 27
    • 0000347484 scopus 로고
    • Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes
    • Paul, E. G.; Grant, D. M. Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes J. Am. Chem. Soc. 1963, 85, 1701-1702.
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 1701-1702
    • Paul, E.G.1    Grant, D.M.2
  • 28
    • 0000664724 scopus 로고
    • Carbon-13 Nuclear Magnetic-Resonance Spectra of Olefins and other Hydrocarbons
    • Friedel, R. A.; Retcofsky, H. L. Carbon-13 Nuclear Magnetic-Resonance Spectra of Olefins and other Hydrocarbons J. Am. Chem. Soc. 1963, 85, 1300-1306.
    • (1963) J. Am. Chem. Soc. , vol.85 , pp. 1300-1306
    • Friedel, R.A.1    Retcofsky, H.L.2
  • 29
    • 33947293392 scopus 로고
    • Nuclear Magnetic Resonance Spectroscopy. Carbon-13 Chemical Shifts of Methylcyclopentanes. Cyclopentanols, and Cyclopentyl Acetates
    • Christi, M.; Reich, H. J.; Roberts, J. D. Nuclear Magnetic Resonance Spectroscopy. Carbon-13 Chemical Shifts of Methylcyclopentanes. Cyclopentanols, and Cyclopentyl Acetates J. Am. Chem. Soc. 1971, 93, 3463-3468.
    • (1971) J. Am. Chem. Soc. , vol.93 , pp. 3463-3468
    • Christi, M.1    Reich, H.J.2    Roberts, J.D.3
  • 30
  • 31
    • 0346733206 scopus 로고
    • Carbon-13 Chemical Shifts in Monoalkyl Benzenes and Some Deuterio Analogs
    • Lauer, D.; Motell, E. L.; Traficante, D. D.; Maciel, G. E. Carbon-13 Chemical Shifts in Monoalkyl Benzenes and Some Deuterio Analogs J. Am. Chem. Soc. 1972, 94, 5335-5338.
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 5335-5338
    • Lauer, D.1    Motell, E.L.2    Traficante, D.D.3    Maciel, G.E.4
  • 32
    • 0041187250 scopus 로고
    • 13C-NMR and CNDO/2 Calculations of Compounds Containing SP-Hybridised Carbon. Acetylenes and Cumulenes
    • 13C-NMR and CNDO/2 Calculations of Compounds Containing SP-Hybridised Carbon. Acetylenes and Cumulenes. Tetrahedron Lett. 1973, 1371-1374.
    • (1973) Tetrahedron Lett. , pp. 1371-1374
    • Van Dongen, J.P.C.M.1    De Bie, M.J.A.2    Steur, R.3
  • 33
    • 0001625102 scopus 로고
    • Carbon-13 Nuclear Magnetic Resonance Spectroscopy. Quantitative Correlations of the Carbon Chemical Shifts of Acyclic Alkenes
    • Dorman, D. E.; Jautelat, M.; Roberts, J. D. Carbon-13 Nuclear Magnetic Resonance Spectroscopy. Quantitative Correlations of the Carbon Chemical Shifts of Acyclic Alkenes J. Org. Chem. 1971, 36, 2757-2766.
    • (1971) J. Org. Chem. , vol.36 , pp. 2757-2766
    • Dorman, D.E.1    Jautelat, M.2    Roberts, J.D.3
  • 34
    • 0011403365 scopus 로고
    • Carbon-13 Nuclear Magnetic Resonance Spectroscopy. Substituted Vinyl Ethers and Acetates
    • Rojas,A. C.; Crandall, J. K. Carbon-13 Nuclear Magnetic Resonance Spectroscopy. Substituted Vinyl Ethers and Acetates J. Org. Chem. 1975, 40, 2225-2229.
    • (1975) J. Org. Chem. , vol.40 , pp. 2225-2229
    • Rojas, A.C.1    Crandall, J.K.2
  • 35
    • 0001288430 scopus 로고
    • 13C NMR Studies Part V. Carbon-13 Spectra of some Substituted Styrenes
    • 13C NMR Studies Part V. Carbon-13 Spectra of some Substituted Styrenes Can. J. Chem. 1965, 43, 510-520.
    • (1965) Can. J. Chem. , vol.43 , pp. 510-520
    • Dhami, K.S.1    Stothers, J.B.2
  • 36
    • 0004295138 scopus 로고
    • Sadtler Research Laboratories: Philadelphia, PA
    • Sadtler Standard C-13NMR Spectra; Sadtler Research Laboratories: Philadelphia, PA, 1976.
    • (1976) Sadtler Standard C-13NMR Spectra
  • 37
    • 33947297495 scopus 로고
    • Nuclear Magnetic Resonance Spectroscopy. Carbon-13 Chemical ShIfts in Acyclic and Alicyclic Alcohols
    • Roberts, J. D.; Weigert, F. J.; Kroschwitz, J. I.; Reich, H. J. Nuclear Magnetic Resonance Spectroscopy. Carbon-13 Chemical ShIfts in Acyclic and Alicyclic Alcohols J. Am. Chem. Soc. 1970, 92, 1338-1347.
    • (1970) J. Am. Chem. Soc. , vol.92 , pp. 1338-1347
    • Roberts, J.D.1    Weigert, F.J.2    Kroschwitz, J.I.3    Reich, H.J.4
  • 38
    • 0000169410 scopus 로고
    • 13 Nuclear Magnetic Resonance Spectroscopy. I. Aromatic Hydrocarbons
    • 13 Nuclear Magnetic Resonance Spectroscopy. I. Aromatic Hydrocarbons J. Am. Chem. Soc. 1961. 83, 1838-1846.
    • (1961) J. Am. Chem. Soc. , vol.83 , pp. 1838-1846
    • Lauterbur, P.C.1
  • 39
    • 0042266027 scopus 로고
    • Carbon-13 Nuclear Magnetic Resonance Spectra of some Aromatic Amines and Imines
    • Nash, C. P.; Maciel, G. E. Carbon-13 Nuclear Magnetic Resonance Spectra of some Aromatic Amines and Imines J. Phys. Chem. 1964, 68, 832-836.
    • (1964) J. Phys. Chem. , vol.68 , pp. 832-836
    • Nash, C.P.1    Maciel, G.E.2
  • 40
    • 0001505696 scopus 로고
    • Carbon-13 NMR Spectra of Alkyl Vinyl Ethers, and their Structures and Reactivities
    • Hatada, K.; Nagata, K.; Yuki, H. Carbon-13 NMR Spectra of Alkyl Vinyl Ethers, and their Structures and Reactivities Bull. Chem. Soc. Jpn. 1970, 43, 3195-3198.
    • (1970) Bull. Chem. Soc. Jpn. , vol.43 , pp. 3195-3198
    • Hatada, K.1    Nagata, K.2    Yuki, H.3
  • 41
    • 84982056835 scopus 로고
    • 13C-NMR Spectrum of Ketene
    • 13C-NMR Spectrum of Ketene Angew. Chem. 1973, 12, 668-669.
    • (1973) Angew. Chem. , vol.12 , pp. 668-669
    • Firl, J.1    Runge, W.2
  • 42
  • 43
    • 0010895925 scopus 로고
    • Nitrogen-15 Magnetic Resonance Spectroscopy. XV. Natural-Abundance Spectra. Chemical Shifts of Hydrazines
    • Lichter, R. L.; Roberts, J. D. Nitrogen-15 Magnetic Resonance Spectroscopy. XV. Natural-Abundance Spectra. Chemical Shifts of Hydrazines J. Am. Chem. Soc. 1972, 94, 4904-4906.
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 4904-4906
    • Lichter, R.L.1    Roberts, J.D.2
  • 44
    • 84981860717 scopus 로고
    • Some Applications of Carbon-13 Nuclear Magnetic Resonance Spectra to Organic Chemistry
    • Lauterbur, P. C. Some Applications of Carbon-13 Nuclear Magnetic Resonance Spectra to Organic Chemistry Ann. N. Y. Acad. Sci. 1958, 70, 841-857.
    • (1958) Ann. N. Y. Acad. Sci. , vol.70 , pp. 841-857
    • Lauterbur, P.C.1
  • 45
    • 84994914486 scopus 로고
    • Carbon-13 Chemical Shifts of Monosubstituted Cyclohexanes
    • Pehk, T.; Lippmaa, E. Carbon-13 Chemical Shifts of Monosubstituted Cyclohexanes Org. Magn. Reson. 1971, 3, 679-687.
    • (1971) Org. Magn. Reson. , vol.3 , pp. 679-687
    • Pehk, T.1    Lippmaa, E.2
  • 46
    • 0008746525 scopus 로고
    • Carbon-13 Chemical Shifts of Vinyl Carbons
    • Maciel, G. E. Carbon-13 Chemical Shifts of Vinyl Carbons J. Phys. Chem. 1965, 69, 1947-1951.
    • (1965) J. Phys. Chem. , vol.69 , pp. 1947-1951
    • Maciel, G.E.1
  • 47
    • 37049142654 scopus 로고
    • Deshielding of Carbon-13 Nuclei by Attached Iodine Atoms. Solvent Effects on Carbon-13 Chemical Shifts in Alkyl Iodides
    • Marker, A.; Doddrell, D.; Riggs, N. V. Deshielding of Carbon-13 Nuclei by Attached Iodine Atoms. Solvent Effects on Carbon-13 Chemical Shifts in Alkyl Iodides J. Chem. Soc., Chem. Commun. 1972, 724-725.
    • (1972) J. Chem. Soc., Chem. Commun , pp. 724-725
    • Marker, A.1    Doddrell, D.2    Riggs, N.V.3
  • 48
    • 0038441284 scopus 로고
    • Database Retrieval Techniques for Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation
    • Small, G. W. Database Retrieval Techniques for Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation. J. Chem. Inf. Comput. Sci. 1992, 32, 279-285.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 279-285
    • Small, G.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.