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Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

https://doi.org/10.1021/cr030733c
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inferred← citeshttps://doi.org/10.1002/mrc.2454openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/mrc.2712openalex-snapshot
Theoretical prediction and assignment of vicinal 1H–1H coupling constants of diastereomeric 3‐alkoxy‐6,7‐epoxy‐2‐oxabicyclo[3.3.0]octanes
inferred← citeshttps://doi.org/10.1002/mrc.2761openalex-snapshot
DFT calculations of 31P spin–spin coupling constants and chemical shift in dioxaphosphorinanes
inferred← citeshttps://doi.org/10.1002/mrc.2782openalex-snapshot
Measurement of long‐range proton–carbon coupling constants from pure in‐phase 1D multiplets
inferred← citeshttps://doi.org/10.1002/mrc.2837openalex-snapshot
Density functional theory study of 13C NMR chemical shift of chlorinated compounds
inferred← citeshttps://doi.org/10.1002/mrc.3810openalex-snapshot
13C GIAO DFT calculation as a tool for configuration prediction of N–O group in saturated heterocyclic N‐oxides
inferred← citeshttps://doi.org/10.1002/mrc.3902openalex-snapshot
Configuration verification via RDCs on the example of a tetra‐substituted pyrrolidine ring
inferred← citeshttps://doi.org/10.1002/mrc.4178openalex-snapshot
DFT 1H–1H coupling constants in the conformational analysis and stereoisomeric differentiation of 6‐heptenyl‐2H‐pyran‐2‐ones: configurational reassignment of synargentolide A
inferred← citeshttps://doi.org/10.1002/mrc.4242openalex-snapshot
Experimental and theoretical characterization of a novel bis‐pyrazoylmethane ligand
inferred← citeshttps://doi.org/10.1002/mrc.4312openalex-snapshot
1H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts
inferred← citeshttps://doi.org/10.1002/mrc.4322openalex-snapshot
Improving the performance of J‐modulated ADEQUATE experiments through homonuclear decoupling and non‐uniform sampling
inferred← citeshttps://doi.org/10.1002/mrc.4403openalex-snapshot
Studies of a photochromic model system using NMR with ex‐situ and in‐situ irradiation devices
inferred← citeshttps://doi.org/10.1002/mrc.4411openalex-snapshot
Characterization of novel isobenzofuranones by DFT calculations and 2D NMR analysis
inferred← citeshttps://doi.org/10.1002/mrc.4469openalex-snapshot
Investigation of two‐ and three‐bond carbon–hydrogen coupling constants in cinnamic acid based compounds
inferred← citeshttps://doi.org/10.1002/mrc.4483openalex-snapshot
Structural elucidation of dioxa‐cage compounds from tetrahydroisobenzofuran‐1(3 H )‐one: analysis of NMR data and GIAO chemical shifts calculations
inferred← citeshttps://doi.org/10.1002/mrc.4696openalex-snapshot
Orchestrated approaches using pure shift NMR: Extraction of spectral parameters, ultra‐high resolution, and sensitivity enhancement
inferred← citeshttps://doi.org/10.1002/mrc.4700openalex-snapshot
Broadband homonuclear decoupled HSQMBC methods
inferred← citeshttps://doi.org/10.1002/mrc.4721openalex-snapshot
GIAO‐DFT calculation of 15N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects
inferred← citeshttps://doi.org/10.1002/mrc.4804openalex-snapshot
Chemical shift assignment of mono‐ and di‐bromo triimidazo[1,2‐a:1′,2′‐c:1″,2″‐e][1,3,5]triazine derivatives by DFT / NMR integrated approach
inferred← citeshttps://doi.org/10.1002/mrc.4885openalex-snapshot
Unexpected behavior of the 3JCH coupling constant in unsaturated compounds
inferred← citeshttps://doi.org/10.1002/mrc.4904openalex-snapshot
Improving the accuracy of 1H–19F internuclear distance measurement using 2D 1H–19F HOESY
inferred← citeshttps://doi.org/10.1002/mrc.4951openalex-snapshot
When not to rely on Boltzmann populations. Automated CASE‐3D structure elucidation of hyacinthacines through chemical shift differences
inferred← citeshttps://doi.org/10.1002/mrc.4983openalex-snapshot
Elucidating heteroatom influence on homonuclear 4J(H,H) coupling constants by DFT/NMR approach
inferred← citeshttps://doi.org/10.1002/mrc.5077openalex-snapshot
NMR structural characterization from one‐bond 13 C 13 C couplings: Complete assignment of a hydrogen‐poor depsidone
inferred← citeshttps://doi.org/10.1002/mrc.5124openalex-snapshot
NMR spectral fingerprint patterns as diagnostics for the unambiguous configurational analysis of the classic organo‐gelator 1,3:2,4‐dibenzylidene‐ d ‐sorbitol (DBS) and its derivatives
inferred← citeshttps://doi.org/10.1002/mrc.5260openalex-snapshot
Computational 1 H and 13 C NMR in structural and stereochemical studies
inferred← citeshttps://doi.org/10.1002/mrc.5292openalex-snapshot
Identifying molecular functional groups of organic compounds by deep learning of NMR data
inferred← citeshttps://doi.org/10.1002/mrc.5298openalex-snapshot
Density functional theory calculations of δ ( 13 C) and δ ( 1 H) chemical shifts and 3 J ( 13 COO 1 H) coupling constants as structural and analytical tools in hydroperoxides: Prospects and limitations of 1 H 13 C heteronuclear multiple bond correlation experiments
inferred← citeshttps://doi.org/10.1002/mrc.5436openalex-snapshot
Multinuclear 1 H/ 13 C/ 15 N chemical shift assignment of therapeutic octreotide acetate performed at natural abundance
inferred← citeshttps://doi.org/10.1002/mrc.5445openalex-snapshot
Deciphering molecular structures: NMR spectroscopy and quantum mechanical insights of halogenated 4 H ‐Chromenediones
inferred← citeshttps://doi.org/10.1002/mrc.5479openalex-snapshot
AIM/NBO Analysis of the Geminal Coupling Constants in the Stabilization of A‐Type Dimeric Proanthocyanidin: Angular Dependence
inferred← citeshttps://doi.org/10.1002/mrc.5505openalex-snapshot
Computational NMR Structural Revision of Marinoaziridines A and B
inferred← citeshttps://doi.org/10.1002/mrc.5534openalex-snapshot
Clean Selective Refocusing Sequences With Sensitivity and Resolution Enhancement—A Review
inferred← citeshttps://doi.org/10.1002/mrc.70027openalex-snapshot
Structure Elucidation of a Regioisomer and Another Proton‐Deficient Breitfussin Analogue Using Anisotropic NMR
inferred← citeshttps://doi.org/10.1002/mrc.70076openalex-snapshot
C i SE: Chirality In Silico Structure Elucidation for Stereochemical Assignment of Natural and Synthetic Organic Compounds
inferred← citeshttps://doi.org/10.1002/poc.4465openalex-snapshot
Structures and absolute configurations of excoecoumarins A and B studied by experimental and theoretical NMR and circular dichroism spectra
inferred← citeshttps://doi.org/10.1002/qua.22672openalex-snapshot
Isomerization effects on chemical shifts and spin‐spin coupling constants of polyacetylene chains: A GIAO‐DFT study
inferred← citeshttps://doi.org/10.1002/slct.74552openalex-snapshot
Computational NMR Analysis of Cabraleahydroxylactone and Its C‐3 Epimer: Stereochemistry‐Dependent Chemical Shifts and J‐Coupling Constants
inferred← citeshttps://doi.org/10.1002/wcms.1214openalex-snapshot
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR
inferred← citeshttps://doi.org/10.1002/wcms.96openalex-snapshot
Recent trends in conformational analysis
inferred← citeshttps://doi.org/10.1007/978-3-030-59444-2_3openalex-snapshot
New Techniques of Structure Elucidation for Sesquiterpenes
inferred← citeshttps://doi.org/10.1007/978-3-031-86087-4_12openalex-snapshot
Analytical Methods in Cosmetics
inferred← citeshttps://doi.org/10.1007/978-3-319-96172-9_2openalex-snapshot
Theory—3D Structural Information from NMR, Part 1
inferred← citeshttps://doi.org/10.1007/978-3-319-96172-9_4openalex-snapshot
Development of NMR Experiments for Determination of Long-Range J-Coupling Constants
inferred← citeshttps://doi.org/10.1007/978-90-481-3834-0_10openalex-snapshot
Quantum Chemical Calculation of Chemical Shifts in the Stereochemical Determination of Organic Compounds: A Practical Approach
inferred← citeshttps://doi.org/10.1007/978-90-481-3834-0_9openalex-snapshot
NMR Methods for Stereochemical Assignments
inferred← citeshttps://doi.org/10.1007/978-981-10-5966-7_14openalex-snapshot
NMR Studies on Natural Product—Stereochemical Determination and Conformational Analysis in Solution and in Membrane
inferred← citeshttps://doi.org/10.1007/978-981-97-6830-1_6openalex-snapshot
NMR Studies on Natural Product—Stereochemical Determination and Conformational Analysis in Solution and in Membrane
inferred← citeshttps://doi.org/10.1007/s00214-009-0625-xopenalex-snapshot
A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives
inferred← citeshttps://doi.org/10.1007/s00706-014-1356-9openalex-snapshot
Features of the synthesis of isatins and isoindigo derivatives bearing long-chain haloalkyl substituents
inferred← citeshttps://doi.org/10.1007/s00894-016-3045-6openalex-snapshot
Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenes
inferred← citeshttps://doi.org/10.1007/s10593-019-02531-4openalex-snapshot
Theoretical conformational studies of podands containing (2S,4R)-4-hydroxyproline moieties
inferred← citeshttps://doi.org/10.1007/s10847-013-0298-xopenalex-snapshot
13C longitudinal relaxation time measurements and DFT-GIAO NMR computations for two ammonium ions of a tetraazamacrocyclic scorpiand system
inferred← citeshttps://doi.org/10.1007/s11172-009-0008-4openalex-snapshot
Study of the protonation (methylation) position and tautomeric structure of thiopyrimidine derivatives by 2D 1H—15H NMR HSQC/HMBC. Experimental approach and theoretical modeling
inferred← citeshttps://doi.org/10.1007/s11172-011-0125-8openalex-snapshot
Modeling of NMR spectra and signal assignment using real-time DFT/GIAO calculations
inferred← citeshttps://doi.org/10.1007/s11224-009-9576-zopenalex-snapshot
Complete 1H and 13C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals
inferred← citeshttps://doi.org/10.1007/s12272-020-01277-4openalex-snapshot
Structure elucidation of small organic molecules by contemporary computational chemistry methods
inferred← citeshttps://doi.org/10.1007/s40203-025-00441-2openalex-snapshot
Investigation of thiophene derivatives as potential antihypertensive agents: DFT, molecular docking and ADMET studies
inferred← citeshttps://doi.org/10.1007/s42995-025-00294-wopenalex-snapshot
Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products
inferred← citeshttps://doi.org/10.1007/s43450-022-00333-yopenalex-snapshot
From Relative to Absolute Stereochemistry of Secondary Metabolites: Applications in Plant Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-08-097072-1.00006-6openalex-snapshot
Recent Developments in HMBC Studies
inferred← citeshttps://doi.org/10.1016/b978-0-08-099986-9.00007-5openalex-snapshot
Correlations Through the Chemical Bond II: Heteronuclear Shift Correlation
inferred← citeshttps://doi.org/10.1016/b978-0-08-100756-3.00002-9openalex-snapshot
The Tetramic Acid Antibiotics α- and β-Lipomycin
inferred← citeshttps://doi.org/10.1016/b978-0-12-821062-8.00008-9openalex-snapshot
Configurational analysis
inferred← citeshttps://doi.org/10.1016/bs.accb.2022.10.002openalex-snapshot
Pseudo-glycoconjugates with a C-glycoside linkage
inferred← citeshttps://doi.org/10.1016/j.aca.2019.09.021openalex-snapshot
Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels
inferred← citeshttps://doi.org/10.1016/j.aca.2021.339055openalex-snapshot
Simultaneous determination of multiple coupling networks by high-resolution 2D J-edited NMR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.aca.2023.341682openalex-snapshot
Efficient determination of scalar coupling networks by band selective decoupled 2D NMR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.103855openalex-snapshot
Regio- and stereoselectivity of the 1,3-dipolar cycloaddition of azomethine ylides to (E)-3-(2-oxo-2-(pyren-1-yl)ethylidene)indolin-2-ones: A combined experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.bbagen.2016.08.001openalex-snapshot
In silico investigation of lavandulyl flavonoids for the development of potent fatty acid synthase-inhibitory prototypes
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104223openalex-snapshot
Rare new bicyclic cembranoid ethers and a novel trihydroxy prenylated guaiane from the Xisha soft coral Lobophytum sp
inferred← citeshttps://doi.org/10.1016/j.bioorg.2022.106201openalex-snapshot
Chaetonigrisins A–L, a group of 3-Indole-1,2-Propanediol derived alkaloids from Chaetomium nigricolor YT-2
inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.107017openalex-snapshot
Structurally diverse amides from Chloranthus henryi var. hupehensis and their anti-inflammatory activities by blocking Akt phosphorylation
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108310openalex-snapshot
Structurally diverse tetrahydroxanthone analogues from Paraconiothyrium sp. AC31 with pyroptosis induction through targeted inhibition of PARP1 in hepatocellular carcinoma cells
inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.109768openalex-snapshot
Discovery of novel ten-membered lactones as osteoblastogenesis agents targeting Wnt/β-catenin signaling pathway
inferred← citeshttps://doi.org/10.1016/j.bmc.2023.117563openalex-snapshot
Synthesis, structural study and antitumor activity of novel alditol-based imidazophenanthrolines (aldo-IPs)
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.01.101openalex-snapshot
Potent antiprotozoal activity of a novel semi-synthetic berberine derivative
inferred← citeshttps://doi.org/10.1016/j.carres.2019.01.011openalex-snapshot
On the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods. The hyacinthacines case
inferred← citeshttps://doi.org/10.1016/j.chphi.2023.100338openalex-snapshot
RETRACTED: Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.01.014openalex-snapshot
13C chemical shifts of polyacetylene chains with charged conformational defects: A GIAO–DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.04.007openalex-snapshot
RES-TOCSY: A facile approach for accurate determination of magnitudes, and relative signs of JHF
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.05.061openalex-snapshot
Screening and assignment of phenylboronic acid and its anhydride formation by NMR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.01.031openalex-snapshot
Anatomising proton NMR spectra with pure shift 2D J-spectroscopy: A cautionary tale
inferred← citeshttps://doi.org/10.1016/j.drudis.2020.01.012openalex-snapshot
Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space
inferred← citeshttps://doi.org/10.1016/j.fitote.2018.04.023openalex-snapshot
Nematicidal amide alkaloids from the seeds of Clausena lansium
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106656openalex-snapshot
Leucophyllusins A–H: new abietane, pimarane, and ent-kaurane diterpenoids from Isodon leucophyllus
inferred← citeshttps://doi.org/10.1016/j.jmr.2010.09.017openalex-snapshot
IPAP–HSQMBC: Measurement of long-range heteronuclear coupling constants from spin-state selective multiplets
inferred← citeshttps://doi.org/10.1016/j.jmr.2011.09.036openalex-snapshot
Accurate measurement of small heteronuclear coupling constants from pure-phase α/β HSQMBC cross-peaks
inferred← citeshttps://doi.org/10.1016/j.jmr.2016.08.007openalex-snapshot
Extraction of distance restraints from pure shift NOE experiments
inferred← citeshttps://doi.org/10.1016/j.jmr.2016.08.019openalex-snapshot
Measuring J HH values with a selective constant-time 2D NMR protocol
inferred← citeshttps://doi.org/10.1016/j.jmr.2016.11.019openalex-snapshot
S 3 HMBC hetero : Spin-State-Selective HMBC for accurate measurement of long-range heteronuclear coupling constants
inferred← citeshttps://doi.org/10.1016/j.jmr.2017.04.014openalex-snapshot
Pure shift edited ultra high resolution NMR spectrum with complete eradication of axial peaks and unwanted couplings
inferred← citeshttps://doi.org/10.1016/j.jmr.2018.02.021openalex-snapshot
Combining Fourier phase encoding and broadband inversion toward J-edited spectra
inferred← citeshttps://doi.org/10.1016/j.jmr.2019.106568openalex-snapshot
New NOAH modules for structure elucidation at natural isotopic abundance
inferred← citeshttps://doi.org/10.1016/j.jmro.2022.100037openalex-snapshot
Sensitivity and resolution enhancement in the SERF experiment using perfect echo and by elimination of axial peaks and ghost couplings
inferred← citeshttps://doi.org/10.1016/j.jmro.2025.100199openalex-snapshot
Applications of high-field nuclear magnetic resonance (NMR) in chemical research
inferred← citeshttps://doi.org/10.1016/j.marpolbul.2021.113103openalex-snapshot
Exposure to leachates from post-consumer plastic and recycled rubber causes stress responses and mortality in a copepod Limnocalanus macrurus
inferred← citeshttps://doi.org/10.1016/j.mencom.2008.09.012openalex-snapshot
New products of the reaction of aldimines with dialkylphosphites
inferred← citeshttps://doi.org/10.1016/j.molstruc.2008.01.032openalex-snapshot
Solution conformations of novel redox-active cyclophane based on biindolizinequinoxaline
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.01.012openalex-snapshot
The structure elucidation of isomalyngamide K from the marine cyanobacterium Lyngbya majuscula by experimental and DFT computational methods
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.03.070openalex-snapshot
Theoretical investigation of conformational stabilities and 13C NMR chemical shifts of a seven-membered ring thiosugar, (3R,4R,5R,7S)-7-(hydroxymethyl)thiepane-3,4,5-triol
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