DU8+ Computations Reveal a Common Challenge in the Structure Assignment of Natural Products Containing a Carboxylic Anhydride Moiety

A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide

(2021) Maribel O. Marcarino et al.   NATURAL PRODUCT REPORTS

Computer-Assisted 3D Structure Elucidation (CASE-3D): The Structural Value of 2 J CH in Addition to 3 J CH Coupling Constants

(2020) Martin R. M. Koos et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhancing computer-assisted structure elucidation with DFT analysis of J -couplings

(2020) Alexei V. Buevich et al.   MAGNETIC RESONANCE IN CHEMISTRY

The Discreet Structural Diversity of Briarellins: DU8+ Guided Multiple Structure Revisions Yielded Two Unknown Structural Types

(2020) Tina A. Holt et al.   JOURNAL OF ORGANIC CHEMISTRY

EBC‐232 and 323: A Structural Conundrum Necessitating Unification of Five In Silico Prediction and Elucidation Methods

(2020) Lidia A. Maslovskaya et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computer Assisted Structure Elucidation (CASE): Current and future perspectives

(2020) Mikhail Elyashberg et al.   MAGNETIC RESONANCE IN CHEMISTRY

Applanhydrides A and B, lanostane triterpenoids with unprecedented seven-membered cyclo-anhydride in ring C from Ganoderma applanatum

(2020) Jie Gao et al.   TETRAHEDRON

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

(2019) Andrei G. Kutateladze et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2019) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Addressing the Challenges of Structure Elucidation in Natural Products Possessing the Oxirane Moiety

(2018) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants

(2017) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Triquinanes and Related Sesquiterpenes Revisited Computationally: Structure Corrections of Hirsutanols B and D, Hirsutenol E, Cucumin B, Antrodins C–E, Chondroterpenes A and H, Chondrosterins C and E, Dichrocephone A, and Pethybrene

(2017) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Furan derivatives from Lannea kerstingii

(2017) Joseph Eric Mbasso Tameko et al.   Phytochemistry Letters

Novel phthalide derivatives from the rhizomes of Ligusticum chuanxiong and their inhibitory effect against lipopolysaccharide-induced nitric oxide production in RAW 264.7 macrophage cells

(2016) Wei Wei et al.   RSC Advances

An antibacterial ortho-quinone diterpenoid and its derivatives from Caryopteris mongolica

(2015) Erdenebileg Saruul et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

(2015) Nicolás Grimblat et al.   JOURNAL OF ORGANIC CHEMISTRY

Minimalist Relativistic Force Field: Prediction of Proton–Proton Coupling Constants in 1H NMR Spectra Is Perfected with NBO Hybridization Parameters

(2015) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Anti-Inflammatory Triterpenoids from the Stems of Microtropis Fokienensis

(2014) I-Hsiao Chen et al.   MOLECULES

Bioactive Compounds from the Roots of Strophioblachia fimbricalyx

(2013) Prapairat Seephonkai et al.   JOURNAL OF NATURAL PRODUCTS

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

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

(2010) Steven G. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Novel neoclerodane diterpene derivatives from the smoke of salvinorin A

(2010) Zhongze Ma et al.   TETRAHEDRON LETTERS

Friedelanes fromCrossopetalum lobatum.A New Example of a Triterpene Anhydride

(2009) Félix M. Rodríguez et al.   HELVETICA CHIMICA ACTA

New phenanthrenes from Trigonostemon lii Y.T. Chang

(2009) Xu-Jia Hu et al.   TETRAHEDRON LETTERS