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Stereochemical revision of xylogranatin F by GIAO and DU8+ NMR calculations

https://doi.org/10.1002/chir.23189

Liu, Yannan; Holt, Tina A.; Kutateladze, Andrei; Newhouse, Timothy R. (March 2020, Chirality)

Abstract This manuscript describes predicted NMR shifts for the limonoid natural product xylogranatin F. The¹H and¹³C NMR shifts of four diastereomers were evaluated by GIAO and hybrid DFT/parametric DU8+ methods. The results of the¹H and¹³C NMR calculations for both the GIAO method and the DU8+ calculations suggest the revised structure that was recently reassigned by chemical synthesis. Furthermore, we show that while DU8+ provides superior accuracy with less computation time, GIAO points to the correct structure with more distinguishable data in this case study.
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EBC‐232 and 323: A Structural Conundrum Necessitating Unification of Five In Silico Prediction and Elucidation Methods

https://doi.org/10.1002/chem.202001884

Maslovskaya, Lidia A.; Savchenko, Andrei I.; Krenske, Elizabeth H.; Chow, Sharon; Holt, Tina; Gordon, Victoria A.; Reddell, Paul W.; Pierce, Carly J.; Parsons, Peter G.; Boyle, Glen M.; et al (September 2020, Chemistry – A European Journal)
null (Ed.)
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The Discreet Structural Diversity of Briarellins: DU8+ Guided Multiple Structure Revisions Yielded Two Unknown Structural Types

https://doi.org/10.1021/acs.joc.0c00555

Holt, Tina A.; Reddy, D. Sai; Huple, Deepak B.; West, Lyndon M.; Rodríguez, Abimael D.; Crimmins, Michael T.; Kutateladze, Andrei G. (May 2020, The Journal of Organic Chemistry)
null (Ed.)
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Dichotomy in the reactivity of 2-methyltetrahydroquinazoline 1-oxides towards aldehydes: An unprecedented condensation with simultaneous reduction of the N-oxide fragment

https://doi.org/10.1016/j.tetlet.2020.151605

Sedenkova, Kseniya N.; Terekhin, Alexey V.; Abdrashitova, Irina V.; Vasilenko, Dmitry A.; Sadovnikov, Kirill S.; Gracheva, Yulia A.; Grishin, Yuri K.; Holt, Tina; Kutateladze, Andrei G.; Kuznetsova, Tamara S.; et al (March 2020, Tetrahedron Letters)
null (Ed.)
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Diastereoselective heterocyclization of geminal bromo-fluoro arylcyclopropanes by nitrosonium tetrafluoroborate: Access to 4-fluorinated isoxazolines and isoxazoles

https://doi.org/10.1016/j.tet.2019.130666

Bondarenko, Oksana B.; Komarov, Arseniy I.; Karetnikov, George L.; Nikolaeva, Svetlana N.; Zyk, Nikolai V.; Holt, Tina; Kutateladze, Andrei G. (November 2019, Tetrahedron)
null (Ed.)
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Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?

https://doi.org/10.1021/acs.joc.9b00969

Kutateladze, Andrei G.; Holt, Tina (June 2019, The Journal of Organic Chemistry)

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Natural Products Containing the Oxetane and Related Moieties Present Additional Challenges for Structure Elucidation: A DU8+ Computational Case Study

https://doi.org/10.1021/acs.joc.9b01005

Kutateladze, Andrei G.; Holt, Tina; Reddy, D. Sai (June 2019, The Journal of Organic Chemistry)

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Reassignments and Corroborations of Oxo-Bridged Natural Products Directed by OSE and DU8+ NMR Computation

https://doi.org/10.1002/anie.201902777

Kutateladze, Andrei G.; Krenske, Elizabeth H.; Williams, Craig M. (May 2019, Angewandte Chemie International Edition)

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Access to 5-fluoroisoxazoles via the nitrosation of geminal bromo-fluoro arylcyclopropanes

https://doi.org/10.1016/j.tet.2019.03.054

Bondarenko, Oksana B.; Vinogradov, Aleksandr A.; Komarov, Arseniy I.; Karetnikov, Georgy L.; Zyk, Nikolai V.; Holt, Tina; Kutateladze, Andrei G. (May 2019, Tetrahedron)
null (Ed.)
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Novel π-conjugated systems based on pyrimidine N-Oxide

https://doi.org/10.1016/j.dyepig.2018.12.067

Sedenkova, Kseniya N.; Kolodyazhnaya, Julia V.; Vasilenko, Dmitry A.; Gracheva, Yulia A.; Kharitonoshvili, Elena V.; Grishin, Yuri K.; Chistov, Alexey A.; Rybakov, Victor B.; Holt, Tina; Kutateladze, Andrei G.; et al (May 2019, Dyes and Pigments)

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