Development of a <sup>13</sup>C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method.

Xin, Dongyue; Sader, C Avery; Chaudhary, Om; Jones, Paul-James; Wagner, Klaus; Tautermann, Christofer S; Yang, Zheng; Busacca, Carl A; Saraceno, Reginaldo A; Fandrick, Keith R; Gonnella, Nina C; Horspool, Keith; Hansen, Gordon; Senanayake, Chris H

Development of a ¹³C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method.

Xin, Dongyue; Sader, C Avery; Chaudhary, Om; Jones, Paul-James; Wagner, Klaus; Tautermann, Christofer S; Yang, Zheng; Busacca, Carl A; Saraceno, Reginaldo A; Fandrick, Keith R; Gonnella, Nina C; Horspool, Keith; Hansen, Gordon; Senanayake, Chris H.

Afiliação

Xin D; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Sader CA; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Chaudhary O; Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Jones PJ; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Wagner K; Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Tautermann CS; Information Technology, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Yang Z; Boehringer Ingelheim Pharma GmbH & Co.KG , 88397 Biberach an der Riss, Germany.
Busacca CA; Boehringer Ingelheim Pharma GmbH & Co.KG , 88397 Biberach an der Riss, Germany.
Saraceno RA; Information Technology, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Fandrick KR; Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Gonnella NC; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Horspool K; Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Hansen G; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.
Senanayake CH; Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc. , Ridgefield, Connecticut 06877, United States.

J Org Chem ; 82(10): 5135-5145, 2017 05 19.

Article em En | MEDLINE | ID: mdl-28398046

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2017 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2017 Tipo de documento: Article