Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability.
暂无分享,去创建一个
[1] Giuseppe Bifulco,et al. Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products , 2004, Magnetic resonance in chemistry : MRC.
[2] M. Figueredo,et al. Total synthesis of the putative structure of stemonidine: the definitive proof of misassignment. , 2007, Organic letters.
[3] M. Lipton,et al. Asymmetric synthesis of four diastereomers of 3-hydroxy-2,4,6-trimethylheptanoic acid: proof of configurational assignment. , 2003, The Journal of organic chemistry.
[4] T. Halgren. MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular‐interaction energies and geometries , 1999, Journal of computational chemistry.
[5] W. Clark Still,et al. An unbounded systematic search of conformational space , 1991 .
[6] T. Keith,et al. A comparison of models for calculating nuclear magnetic resonance shielding tensors , 1996 .
[7] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[8] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[9] Jeremy MG Taylor,et al. Robust Statistical Modeling Using the t Distribution , 1989 .
[10] F. A. Neugebauer,et al. Electrochemical oxidation and structural changes of 5,6-dihydrobenzo[c]cinnolines , 1996 .
[11] Lijun Han,et al. Sesquiterpenes from the red alga Laurencia tristicha. , 2005, Journal of natural products.
[12] A. T. Dossey,et al. Relative configuration of natural products using NMR chemical shifts. , 2009, Journal of natural products.
[13] P. Joseph-Nathan,et al. DFT‐GIAO 1H and 13C NMR prediction of chemical shifts for the configurational assignment of 6β‐hydroxyhyoscyamine diastereoisomers , 2009, Magnetic resonance in chemistry : MRC.
[14] T. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..
[15] E. Brenna,et al. Chirality and fragrance chemistry: stereoisomers of the commercial chiral odorants Muguesia and Pamplefleur. , 2005, The Journal of organic chemistry.
[16] A. Oliver,et al. Structure revision of spiroleucettadine, a sponge alkaloid with a bicyclic core meager in H-atoms. , 2008, The Journal of organic chemistry.
[17] Giuseppe Bifulco,et al. Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts. , 2002, Chemistry.
[18] R. Hsung,et al. Gassman's intramolecular [2 + 2] cationic cycloaddition. formal total syntheses of raikovenal and epi-raikovenal. , 2008, Organic letters.
[19] H. Morita,et al. Nankakurine A, a novel C16N2-type alkaloid from Lycopodium hamiltonii. , 2004, Organic letters.
[20] W. Robien,et al. 13C‐NMR spectra of santalol derivatives: a comparison of DFT‐based calculations and database‐oriented prediction techniques , 2009, Magnetic resonance in chemistry : MRC.
[21] K C Nicolaou,et al. Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation. , 2005, Angewandte Chemie.
[22] J. Mowat,et al. Development of a concise and general enantioselective approach to 2,5-disubstituted-3-hydroxytetrahydrofurans. , 2009, Organic letters.
[23] L. Williams,et al. The Brosimum allene: a structural revision. , 2008, Organic letters.
[24] Thomas A. Halgren,et al. Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94 , 1996, J. Comput. Chem..
[25] István Kolossváry,et al. Low‐mode conformational search elucidated: Application to C39H80 and flexible docking of 9‐deazaguanine inhibitors into PNP , 1999 .
[26] Gil Valdo José da Silva,et al. Chemical shifts calculations on aromatic systems: a comparison of models and basis sets , 2004 .
[27] M. Kaupp,et al. Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation , 1997 .
[28] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[29] T. Halgren,et al. Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules , 1996 .
[30] K. Nicolaou,et al. Total synthesis and revised structure of biyouyanagin A. , 2007, Angewandte Chemie.
[31] J. Bergman,et al. Synthetic studies of cephalandole alkaloids and the revised structure of cephalandole A. , 2008, Journal of natural products.
[32] P. Jervis,et al. Tether-directed synthesis of highly substituted oxasilacycles via an intramolecular allylation employing allylsilanes , 2007, Beilstein journal of organic chemistry.
[33] Giuseppe Bifulco,et al. Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: conformational analysis and Boltzmann-averaged GIAO 13C NMR chemical shifts. , 2002, Chemistry.
[34] Somsak Ruchirawat,et al. Constituents of the leaves of Macaranga tanarius. , 2005, Journal of natural products.
[35] G. Appendino,et al. Sesquiterpene coumarin ethers from asafetida , 1993 .
[36] G. Chang,et al. An internal-coordinate Monte Carlo method for searching conformational space , 1989 .
[37] Jun Zhou,et al. Swerilactones A and B, anti-HBV new lactones from a tradtional Chinese herb: Swertia mileensis as a treatment for viral hepatitis. , 2009, Organic letters.
[38] J. Goodman,et al. The stereochemical assignment of acyclic polyols: a computational study of the NMR data of a library of stereopentad sequences from polyketide natural products , 2010 .
[39] E. Dellacassa,et al. (−)-epi-Presilphiperfolan-1-ol, a new triquinane sesquiterpene from the essential oil of Anemia tomentosa var. anthriscifolia (Pteridophyta) , 2009 .
[40] Y. Obara,et al. Nankakurine B, A new alkaloid from Lycopodium hamiltonii and revised stereostructure of nankakurine A , 2006 .
[41] M. Namikoshi,et al. New cytotoxic 14-membered macrolides from marine-derived fungus Aspergillus ostianus. , 2008, Organic letters.
[42] Henry S Rzepa,et al. Structural reassignment of obtusallenes V, VI, and VII by GIAO-based density functional prediction. , 2008, Journal of natural products.
[43] A. F. Barrero,et al. Achilleol B: a new tricyclic triterpene skeleton from Achillea odorata L , 1989 .
[44] Thomas A. Halgren,et al. Merck molecular force field. IV. conformational energies and geometries for MMFF94 , 1996 .
[45] J. Goodman,et al. Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation. , 2009, The Journal of organic chemistry.
[46] Chen-Wei Jao,et al. Indole alkaloids from Cephalanceropsis gracilis. , 2006, Journal of natural products.
[47] W. Watson,et al. Isolation and structure of two diterpene quinones from Salvia Ballotaeflora Benth (Labiatae) , 1976 .
[48] F. London,et al. Théorie quantique des courants interatomiques dans les combinaisons aromatiques , 1937 .
[49] G. Bifulco,et al. Gloriosaols A and B, two novel phenolics from Yucca gloriosa: structural characterization and configurational assignment by a combined NMR-quantum mechanical strategy , 2007 .
[50] Peter J McCarthy,et al. Neopeltolide, a macrolide from a lithistid sponge of the family Neopeltidae. , 2007, Journal of natural products.
[51] K. Nicolaou,et al. On the structure of maitotoxin. , 2007, Angewandte Chemie.
[52] Paul S. Ralifo,et al. Total synthesis and stereochemical reassignment of (+)-neopeltolide. , 2007, Angewandte Chemie.
[53] Y. Obara,et al. Tricholomalides A-C, new neurotrophic diterpenes from the mushroom Tricholoma sp. , 2003, Journal of natural products.
[54] B. Kunze,et al. Total synthesis and biological activity of neopeltolide and analogues. , 2008, Chemistry.
[55] R. Capon,et al. Discorhabdins revisited: cytotoxic alkaloids from southern australian marine sponges of the genera Higginsia and Spongosorites. , 2009, Journal of natural products.
[56] J. Blunt,et al. Concise, stereoselective route to the four diastereoisomers of 4-methylproline. , 2008, Journal of Natural Products.
[57] A. Zampella,et al. Callipeltin A, an Anti-HIV Cyclic Depsipeptide from the New Caledonian Lithistida Sponge Callipelta sp. , 1996 .
[58] Hisashi Yamamoto,et al. Super silyl stereo-directing groups for complete 1,5-syn and -anti stereoselectivities in the aldol reactions of beta-siloxy methyl ketones with aldehydes. , 2010, Journal of the American Chemical Society.
[59] Pinhong Chen,et al. Synthesis and structural revision of (+/-)-laurentristich-4-ol. , 2008, The Journal of organic chemistry.
[60] Alessandro Bagno,et al. Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances. , 2006, Chemistry.
[61] D. Truhlar,et al. Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional. , 2008, The journal of physical chemistry. A.
[62] Sudhir M. Hande,et al. Total synthesis of aspergillide B and structural discrepancy of aspergillide A , 2009 .
[63] Peter Pulay,et al. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .
[64] Fabian López-Vallejo,et al. Structural reassignment, absolute configuration, and conformation of hypurticin, a highly flexible polyacyloxy-6-heptenyl-5,6-dihydro-2H-pyran-2-one. , 2009, Journal of natural products.
[65] R. Ditchfield,et al. Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility , 1972 .
[66] David Forsyth,et al. Computed 13C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13C Shifts , 1997 .
[67] K. Nakanishi,et al. Studies on some new Stemona alkaloids : A diagnostically useful 1H NMR line-broadening effect , 1982 .
[68] Kazuaki Tanaka,et al. Novel neofusapyrones isolated from Verticillium dahliae as potent antifungal substances. , 2010, Bioorganic & medicinal chemistry letters.
[69] Ariel M. Sarotti,et al. A multi-standard approach for GIAO (13)C NMR calculations. , 2009, The Journal of organic chemistry.
[70] G. Chang,et al. Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics , 1990 .
[71] T. Halgren. MMFF VI. MMFF94s option for energy minimization studies , 1999, J. Comput. Chem..
[72] A. Singh,et al. A chemo-enzymatic route to diastereoisomers of 2-methyl-1-phenyl-1,3-butanediol: the dual role of microorganisms , 2007 .
[73] N. Lajis,et al. Terpenoids and a diarylheptanoid from Zingiber ottensii. , 2006, Journal of natural products.
[74] T. Halgren. Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions , 1996 .
[75] Tamer T. El-Idreesy,et al. Bicyclic peroxides and perorthoesters with 1,2,4-trioxane structures. , 2007, Angewandte Chemie.
[76] A. Neto,et al. Calculated NMR as a tool for structural elucidation of jungianol and mutisianthol , 2005 .
[77] Christopher J Cramer,et al. Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution. , 2006, Journal of chemical theory and computation.
[78] New natural products in the discorhabdin A- and B-series from New Zealand-sourced Latrunculia spp. sponges , 2009 .
[79] Alessandro Bagno,et al. Can two molecules have the same NMR spectrum? Hexacyclinol revisited. , 2009, Organic letters.
[80] Giuseppe Bifulco,et al. Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods. , 2007, Chemical reviews.
[81] M. Maier,et al. Structural revisions of natural products by total synthesis. , 2009, Natural product reports.
[82] H. Hsieh,et al. First total syntheses of (+/-)-annuionone B and (+/-)-tanarifuranonol. , 2008, Organic Letters.
[83] M. Perkins,et al. Total synthesis and structural elucidation of (-)-maurenone. , 2006, The Journal of organic chemistry.
[84] Jing Yang,et al. Structure revision of hassananes with use of quantum mechanical 13C NMR chemical shifts and UV-vis absorption spectra. , 2008, The journal of physical chemistry. A.
[85] J. Goodman,et al. Stereochemical elucidation of the 1,4 polyketide amphidinoketide I. , 2003, Chemical communications.
[86] Davidr . Evans,et al. Synthesis of the antifungal macrolide antibiotic (+)-roxaticin. , 2003, Journal of the American Chemical Society.
[87] Peter Wipf,et al. Density functional theory calculation of 13C NMR shifts of diazaphenanthrene alkaloids: reinvestigation of the structure of samoquasine A. , 2008, The Journal of organic chemistry.
[88] F. Sautel,et al. Relative stereochemical determination and synthesis of the C1-C17 fragment of a new natural polyketide. , 2009, The Journal of organic chemistry.
[89] E. Fattorusso,et al. Isolation and Structure Determination of Aplidinones A‐C from the Mediterranean Ascidian Aplidium conicum: A Successful Regiochemistry Assignment by Quantum Mechanical 13C NMR Chemical Shift Calculations. , 2005 .
[90] H. Morita,et al. Cephalezomines G, H, J, K, L, and M, new alkaloids from Cephalotaxus harringtonia var. nana , 2002 .
[91] E. Roulland. Total synthesis of (+)-oocydin A: application of the Suzuki-Miyaura cross-coupling of 1,1-dichloro-1-alkenes with 9-alkyl 9-BBN. , 2008, Angewandte Chemie.
[92] Ying Zhang,et al. Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models , 2007, J. Comput. Chem..
[93] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[94] S. Rychnovsky. Predicting NMR spectra by computational methods: structure revision of hexacyclinol. , 2006, Organic letters.
[95] S. Danishefsky,et al. Total synthesis and structural revision of (+/-)-tricholomalides A and B. , 2009, Journal of the American Chemical Society.
[96] T. Taniguchi,et al. Asymmetric total synthesis and revised structure of cephalezomine H. , 2009, The Journal of organic chemistry.
[97] K. Lee,et al. Biyouyanagin A, an anti-HIV agent from Hypericum chinense L. var. salicifolium. , 2005, Organic letters.
[98] Jonathan M Goodman,et al. Stereostructure assignment of flexible five-membered rings by GIAO 13C NMR calculations: prediction of the stereochemistry of elatenyne. , 2008, The Journal of organic chemistry.
[99] L. Toll,et al. Synthesis of isohasubanan alkaloids via enantioselective ketone allylation and discovery of an unexpected rearrangement. , 2009, The Journal of organic chemistry.
[100] D. Giesen,et al. A hybrid quantum mechanical and empirical model for the prediction of isotropic 13C shielding constants of organic molecules , 2002 .
[101] L. Overman,et al. Enantioselective total syntheses of nankakurines A and B: confirmation of structure and establishment of absolute configuration. , 2008, Journal of the American Chemical Society.
[102] I. Peterson,et al. Studies in polypropionate synthesis : a general approach to the synthesis of stereopentads , 1992 .
[103] G. Majetich,et al. Total synthesis of (+)-19-deoxyicetexone, (-)-icetexone, and (+)-5-epi-icetexone. , 2009, Organic letters.