Recent Advances in Mass Spectrometry-Based Structural Elucidation Techniques
Molecules, 2022 Mass spectrometry (MS) has become the central technique that is extensively used for the analysis of molecular structures of unknown compounds in the gas phase.
Xin Ma
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A transformer based generative chemical language AI model for structural elucidation of organic compounds [PDF]
Journal of CheminformaticsFor over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex compounds due
Xiaofeng Tan
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The Evolving Landscape of NMR Structural Elucidation [PDF]
MoleculesNuclear Magnetic Resonance (NMR) spectroscopy has long been a cornerstone in the structural elucidation of molecules, offering unique insights into atomic-level connectivity, conformation, and dynamics.
Josep Saurí
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Cracking the EI Code: Fragmentation Patterns for Structural Elucidation of Neonicotinoid Insecticides by GC-MS [PDF]
MoleculesAlthough neonicotinoids (NEOs) insecticides have been extensively detected in environmental matrices, their electron ionization (EI) fragmentation patterns have never been systematically elucidated.
Qiu Sun +7 more
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Functionalized Cytisine Squaramides: Synthesis, Structural Elucidation, and Co-Crystallization [PDF]
MoleculesSynthesis of bifunctional cytisine–squaramide derivatives bearing a single amino acid moiety has revealed an unexpected and intriguing chemical challenge. During modification of cytisine squaramates with α-amino acids, base-sensitive amido esters readily
Anna K. Przybył +3 more
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Structural Elucidation of Hybutimibe
Chinese Journal of Magnetic ResonanceThe structure of hybutimibe was analyzed by ultraviolet absorption spectroscopy, infrared absorption spectroscopy, mass spectrometry, nuclear magnetic resonance (1H NMR, 13C NMR, DEPT, 1H-1H COSY, 1H-1H NOESY, 1H-13C HSQC and 1H-13C HMBC) spectroscopy ...
XU Xiaojie +6 more
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Structure Elucidation and Biosynthesis of Orobanchol [PDF]
Frontiers in Plant Science, 2022 Strigolactones (SLs), a class of phytohormones that regulate diverse developmental processes, were initially characterized as host-derived germination stimulants for seeds belonging to the genera Striga, Orobanche, and Phelipanche. Orobanchol (1), which is detected in the root exudates of several plants and recognized as a prevalent SL, was first ...
Takatoshi Wakabayashi +2 more
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(2R,4S,5S)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
IUCrData, 2021 The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methylation ...
Ann-Christin Schmidt +2 more
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How Low Can It Go? ATR-FTIR Characterization of Compounds Isolated from Ginger at the Nanogram Level
Engineering Proceedings, 2023 This proof-of-concept study demonstrated the potential of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for the structural characterization of natural products when only very small quantities of the target compound are ...
Joel B. Johnson +3 more
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Structural elucidation of substrate-bound aminoglycoside acetyltransferase (3)-IIIa.
PLoS ONE, 2022 Canonical aminoglycosides are a large group of antibiotics, where the part of chemical diversity stems from the substitution of the neamine ring system on positions 5 and 6.
Michał Zieliński +3 more
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