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-Reference-Cited by-同舟云学术

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

Published:2017-05-02 Issue:10 Volume:82 Page:5135-5145
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Xin Dongyue¹,Sader C. Avery¹²,Chaudhary Om¹²,Jones Paul-James³,Wagner Klaus⁴,Tautermann Christofer S.⁴,Yang Zheng³,Busacca Carl A.²,Saraceno Reginaldo A.¹,Fandrick Keith R.²^ORCID,Gonnella Nina C.¹,Horspool Keith¹,Hansen Gordon,Senanayake Chris H.²

Affiliation:

1. Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, Connecticut 06877, United States

2. Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, Connecticut 06877, United States

3. Information Technology, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, Connecticut 06877, United States

4. Boehringer Ingelheim Pharma GmbH & Co.KG, 88397 Biberach an der Riss, Germany

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.joc.7b00321

Reference44 articles.

1. Chasing Molecules That Were Never There: Misassigned Natural Products and the Role of Chemical Synthesis in Modern Structure Elucidation

2. LC-NMR

3. Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective

4. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

5. GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles

Cited by 61 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Insights into Endo/Exo Stereopreference in Diels–Alder Cycloadditions of Chitin-Derived Furans;ACS Sustainable Chemistry & Engineering;2024-07-17

2. Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks;Journal of Chemical Theory and Computation;2024-06-06

3. Small molecule drug metabolite synthesis and identification: why, when and how?;Drug Discovery Today;2024-05

4. Drug design on quantum computers;Nature Physics;2024-03-04

5. Dermal FOXO3 activity in response to Wnt/β-catenin signaling is required for feather follicle development of goose embryos (Anser cygnoides);Poultry Science;2024-03