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Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
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1 of the 83 references listed on this page is in the Retraction Watch database as retracted (export 2026-10-28): 10.1002/anie.200504033 (notice 2012-11-14).
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Oxepinamides A-C and Fumiquinazolines H-I: Bioactive Metabolites from a Marine Isolate of a Fungus of the Genus Acremonium
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Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1002/anie.199619841openalex-snapshot
LUCY—A Program for Structure Elucidation from NMR Correlation Experiments
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Chasing Molecules That Were Never There: Misassigned Natural Products and the Role of Chemical Synthesis in Modern Structure Elucidation
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Total Syntheses of Hexacyclinol, 5‐epi‐Hexacyclinol, and Desoxohexacyclinol Unveil an Antimalarial Prodrug Motif
inferredcites →https://doi.org/10.1002/anie.200602854openalex-snapshot
Total Synthesis and Structure Assignment of (+)‐Hexacyclinol
inferredcites →https://doi.org/10.1002/jhet.5570390619openalex-snapshot
Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
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Computer‐assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
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Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR
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Automated structure elucidation of two unexpected products in a reaction of an α,β‐unsaturated pyruvate
inferredcites →https://doi.org/10.1002/mrc.2396openalex-snapshot
The application of empirical methods of 13 C NMR chemical shift prediction as a filter for determining possible relative stereochemistry
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A systematic approach for the generation and verification of structural hypotheses
inferredcites →https://doi.org/10.1002/mrc.2571openalex-snapshot
Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
inferredcites →https://doi.org/10.1007/s008940050052openalex-snapshot
Cocon: From NMR Correlation Data to Molecular Constitutions
inferredcites →https://doi.org/10.1016/0022-2860(71)87027-8openalex-snapshot
Solution of spectral problems by methods of symbolic logic
inferredcites →https://doi.org/10.1016/0022-2860(78)80096-9openalex-snapshot
On the solution of one classical problem in vibrational spectroscopy
inferredcites →https://doi.org/10.1016/0031-9422(92)83273-2openalex-snapshot
Porritoxin, a phytotoxin of Alternaria porri
inferredcites →https://doi.org/10.1016/j.chemolab.2009.01.010openalex-snapshot
Development of a fast and accurate method of 13C NMR chemical shift prediction
inferredcites →https://doi.org/10.1016/j.pnmrs.2007.04.003openalex-snapshot
Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
inferredcites →https://doi.org/10.1016/j.tet.2005.08.022openalex-snapshot
Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra
inferredcites →https://doi.org/10.1016/j.tetlet.2003.08.047openalex-snapshot
Revised structure of tetrapetalone A and its absolute stereochemistry
inferredcites →https://doi.org/10.1016/j.tetlet.2007.01.088openalex-snapshot
Spiroleucettadine: synthetic studies and investigations towards structural revision
inferredcites →https://doi.org/10.1016/s0003-2670(01)83100-7openalex-snapshot
Hose — a novel substructure code
inferredcites →https://doi.org/10.1016/s0003-2670(98)00638-2openalex-snapshot
Spectroscopic determination of elemental composition of organic compounds with the aid of the X-PERT system
inferredcites →https://doi.org/10.1016/s0031-9422(00)90570-3openalex-snapshot
Porritoxinol, a phytotoxin of Alternaria porri
inferredcites →https://doi.org/10.1016/s0031-9422(99)00488-4openalex-snapshot
Limonoid derivatives from Astrotrichilia voamatata
inferredcites →https://doi.org/10.1016/s0031-9422(99)00546-4openalex-snapshot
Delevoyin C, a tetranortriterpenoid from Entandrophragma delevoyi
inferredcites →https://doi.org/10.1016/s0040-4020(00)00289-1openalex-snapshot
Revised Structure of Antidesmone, an Unusual Alkaloid from Tropical Antidesma Plants (Euphorbiaceae)
inferredcites →https://doi.org/10.1016/s0040-4020(01)80878-4openalex-snapshot
Logic for structure determination
inferredcites →https://doi.org/10.1016/s0040-4020(01)85419-3openalex-snapshot
Palominol, a new diterpene based on the dolabellane skeleton from the caribbean gorgonian octocorals eunicea calyculata and eunicea laciniata
inferredcites →https://doi.org/10.1016/s0040-4020(98)01107-7openalex-snapshot
Antidesmone, a novel type isoquinoline alkaloid from Antidesma membranaceum (Euphorbiaceae)
inferredcites →https://doi.org/10.1016/s0040-4039(00)00117-9openalex-snapshot
Neomarinone, and new cytotoxic marinone derivatives, produced by a marine filamentous bacterium (actinomycetales)
inferredcites →https://doi.org/10.1016/s0040-4039(02)01209-1openalex-snapshot
Structural revision of halipeptins: synthesis of the thiazoline unit and isolation of halipeptin C
inferredcites →https://doi.org/10.1016/s0040-4039(03)00007-8openalex-snapshot
Tetrapetalone A, a novel lipoxygenase inhibitor from Streptomyces sp.
inferredcites →https://doi.org/10.1021/ci00020a013openalex-snapshot
Efficient Application of 2D NMR Correlation Information in Computer-Assisted Structure Elucidation of Complex Natural Products
inferredcites →https://doi.org/10.1021/ci000407nopenalex-snapshot
SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry
inferredcites →https://doi.org/10.1021/ci034058jopenalex-snapshot
Applications of a HOUDINI-Based Structure Elucidation System
inferredcites →https://doi.org/10.1021/ci0341060openalex-snapshot
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
inferredcites →https://doi.org/10.1021/ci034132yopenalex-snapshot
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation
inferredcites →https://doi.org/10.1021/ci049956+openalex-snapshot
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data
inferredcites →https://doi.org/10.1021/ci0502810openalex-snapshot
Spec2D: A Structure Elucidation System Based on 1H NMR and H−H COSY Spectra in Organic Chemistry
inferredcites →https://doi.org/10.1021/ci050469jopenalex-snapshot
Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?
inferredcites →https://doi.org/10.1021/ci600528gopenalex-snapshot
Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)
inferredcites →https://doi.org/10.1021/ci700256nopenalex-snapshot
Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
inferredcites →https://doi.org/10.1021/ci700363ropenalex-snapshot
Performance Validation of Neural Network Based 13 C NMR Prediction Using a Publicly Available Data Source
inferredcites →https://doi.org/10.1021/ja00011a006openalex-snapshot
High-field FT NMR application of Mosher's method. The absolute configurations of marine terpenoids
inferredcites →https://doi.org/10.1021/ja010015copenalex-snapshot
Halipeptins A and B: Two Novel Potent Anti-inflammatory Cyclic Depsipeptides from the Vanuatu Marine Sponge Haliclona species
inferredcites →https://doi.org/10.1021/jo048789+openalex-snapshot
A New Structural Theme in the Imidazole-Containing Alkaloids from a Calcareous Leucetta Sponge
inferredcites →https://doi.org/10.1021/jo800960wopenalex-snapshot
Structure Revision of Spiroleucettadine, a Sponge Alkaloid with a Bicyclic Core Meager in H-Atoms
inferredcites →https://doi.org/10.1021/jo801096mopenalex-snapshot
The Unexpected Isolation of CTP-431, a Novel Thiopyrone from the Sponge Cacospongia mycofijiensis
inferredcites →https://doi.org/10.1021/jo9704725openalex-snapshot
The Calyculaglycosides: Dilophol-Type Diterpene Glycosides Exhibiting Antiinflammatory Activity from the Caribbean Gorgonian Eunicea sp.1,2
inferredcites →https://doi.org/10.1021/np000194wopenalex-snapshot
A New Inhibitor of 5‘-Hydroxyaverantin Dehydrogenase, an Enzyme Involved in Aflatoxin Biosynthesis, from Trichoderma hamatum
inferredcites →https://doi.org/10.1021/np0103315openalex-snapshot
Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data
inferredcites →https://doi.org/10.1021/np0103822openalex-snapshot
Structural and Stereochemical Reassessment of Sclerophytin-Type Diterpenes
inferredcites →https://doi.org/10.1021/np0104121openalex-snapshot
Calyculaglycosides D and E, Novel Cembrane Glycosides from the Caribbean Gorgonian Octocoral Eunicea Species and Structural Revision of the Aglycon of Calyculaglycosides A−C
inferredcites →https://doi.org/10.1021/np020072zopenalex-snapshot
Reinvestigation of Structure of Porritoxin, a Phytotoxin of Alternaria porri
inferredcites →https://doi.org/10.1021/np0300277openalex-snapshot
Structure Reassignment of the Fungal Metabolite TAEMC161 as the Phytotoxin Viridiol
inferredcites →https://doi.org/10.1021/np030503topenalex-snapshot
New Lamellarin Alkaloids from the Indian Ascidian Didemnum obscurum and Their Antioxidant Properties
inferredcites →https://doi.org/10.1021/np030551dopenalex-snapshot
New Natural Products from the Sponge-Derived Fungus Aspergillus n iger
inferredcites →https://doi.org/10.1021/np0400196openalex-snapshot
A New Anti-HIV Alkaloid, Drymaritin, and a New C-Glycoside Flavonoid, Diandraflavone, from Drymaria diandra
inferredcites →https://doi.org/10.1021/np060395lopenalex-snapshot
Indole Alkaloids from Cephalanceropsis gracilis
inferredcites →https://doi.org/10.1021/np070175nopenalex-snapshot
Reassessing the Structure of Pyranonigrin
inferredcites →https://doi.org/10.1021/np070557topenalex-snapshot
Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol
inferredcites →https://doi.org/10.1021/np50100a031openalex-snapshot
The Structure of Palominol by Interpretation of Two-Dimensional nmr Shift Correlation Experiments: Isolation and Structure Determination of Isopalominol
inferredcites →https://doi.org/10.1021/np800334jopenalex-snapshot
Synthetic Studies of Cephalandole Alkaloids and the Revised Structure of Cephalandole A
inferredcites →https://doi.org/10.1021/np900515bopenalex-snapshot
Revised Structure of the Alkaloid Drymaritin
inferredcites →https://doi.org/10.1021/np960742zopenalex-snapshot
Identification of Two Chromenes from Calea serrata by Semiautomatic Structure Elucidation
inferredcites →https://doi.org/10.1021/ol000083oopenalex-snapshot
Synthesis of the Alleged Structure of Sclerophytin A. The Setting of Two Oxygen Bridges within the Fused Cyclodecanol B Ring Is Not Nature's Way
inferredcites →https://doi.org/10.1021/ol000084gopenalex-snapshot
Revised Constitution of Sclerophytins A and B
inferredcites →https://doi.org/10.1021/ol035748bopenalex-snapshot
Biosynthesis and Structural Revision of Neomarinone
inferredcites →https://doi.org/10.1021/ol0516061openalex-snapshot
Structure Revision and Syntheses of Epohelmins A and B
inferredcites →https://doi.org/10.1021/ol0611346openalex-snapshot
Predicting NMR Spectra by Computational Methods: Structure Revision of Hexacyclinol
inferredcites →https://doi.org/10.1021/ol802338zopenalex-snapshot
The Brosimum Allene: A Structural Revision
inferredcites →https://doi.org/10.1021/ol900164aopenalex-snapshot
Can Two Molecules Have the Same NMR Spectrum? Hexacyclinol Revisited
inferredcites →https://doi.org/10.1039/a804433copenalex-snapshot
Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†
inferredcites →https://doi.org/10.1039/b400678jopenalex-snapshot
Recent developments in automated structure elucidation of natural products
inferredcites →https://doi.org/10.1039/b809658aopenalex-snapshot
Structural revisions of natural products by total synthesis
inferredcites →https://doi.org/10.1039/p19880002537openalex-snapshot
Sclerophytins A and B. Isolation and structures of novel cytotoxic diterpenes from the marine coral Sclerophytum capitalis
inferredcites →https://doi.org/10.1055/s-2002-32906openalex-snapshot
Mururins A-C, Three New Lignoids from Brosimum acutifolium and their Protein Kinase Inhibitory Activity
inferredcites →https://doi.org/10.1055/s-2004-815970openalex-snapshot
Synthesis of New 3-(1-Ethylsulfanyl-2-perfluoroalkyl)-5-hydroxy-5-methyl (or 5-phenyl)-1,5-dihydro-pyrrol-2-ones Starting from γ-Keto Thioesters and Amines
inferredcites →https://doi.org/10.1515/znc-2002-11-1218openalex-snapshot
Isolation and Structure Elucidation of Deformylflustrabromine from the North Sea Bryozoan Flustra foliacea
inferredcites →https://doi.org/10.7164/antibiotics.57.564openalex-snapshot
Epohelmins A and B, Novel Lanosterol Synthase Inhibitors from a Fungal Strain FKI-0929
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1021/acs.joc.2c00749openalex-snapshot
Peculiar Reaction Products and Mechanisms Revisited with Machine Learning-Augmented Computational NMR
inferred← citeshttps://doi.org/10.1021/acs.joc.2c01674openalex-snapshot
Trichopsistides A and B: Two Highly Oxygenated Pentacyclic Polyketides with Promising Inhibitory Effects on the NF-κB Signaling Pathway from the Fungus Trichoderma koningiopsis WZ-196
inferred← citeshttps://doi.org/10.1021/acs.joc.5c02863openalex-snapshot
Reaction Products Revised and Mechanisms Revisited with Machine Learning-Augmented Computational NMR
inferred← citeshttps://doi.org/10.1021/acs.joc.7b00188openalex-snapshot
High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13 C NMR Chemical Shifts and Spin–Spin Coupling Constants
inferred← citeshttps://doi.org/10.1021/acs.joc.8b01027openalex-snapshot
Addressing the Challenges of Structure Elucidation in Natural Products Possessing the Oxirane Moiety
inferred← citeshttps://doi.org/10.1021/acs.joc.9b00969openalex-snapshot
Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?
inferred← citeshttps://doi.org/10.1021/acs.joc.9b01005openalex-snapshot
Natural Products Containing the Oxetane and Related Moieties Present Additional Challenges for Structure Elucidation: A DU8+ Computational Case Study
inferred← citeshttps://doi.org/10.1021/acs.orglett.0c02434openalex-snapshot
Hyperfols A and B: Two Highly Modified Polycyclic Polyprenylated Acylphloroglucinols from Hypericum perforatum
inferred← citeshttps://doi.org/10.1021/acs.orglett.1c02626openalex-snapshot
Structural Revisions of Two Highly Aromatic Naphthoquinone-Derived Dimers Based on NMR Analysis, Computer-Assisted Structure Elucidation Methods, and Computations
inferred← citeshttps://doi.org/10.1021/acs.orglett.5b01284openalex-snapshot
Computer-Assisted Structure Elucidation of Black Chokeberry ( Aronia melanocarpa ) Fruit Juice Isolates with a New Fused Pentacyclic Flavonoid Skeleton
inferred← citeshttps://doi.org/10.1021/acs.orglett.5b01702openalex-snapshot
Synthesis of Breitfussin B by Late-Stage Bromination
inferred← citeshttps://doi.org/10.1021/cr200106vopenalex-snapshot
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
inferred← citeshttps://doi.org/10.1021/jacs.5c11010openalex-snapshot
Divergent Total Syntheses of Elisapterane and Relevant Diterpenoids Assisted by In Silico Structure Reassignment
inferred← citeshttps://doi.org/10.1021/jacsau.1c00423openalex-snapshot
Parallel NMR Supersequences: Ten Spectra in a Single Measurement
inferred← citeshttps://doi.org/10.1021/np200125vopenalex-snapshot
The 2,11-Cyclized Cembranoids: Cladiellins, Asbestinins, and Briarellins (Period 1998–2010)
inferred← citeshttps://doi.org/10.1021/np300218gopenalex-snapshot
Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods
inferred← citeshttps://doi.org/10.1021/prechem.6c00079openalex-snapshot
Bridging the Theory–Experiment Gap in Vibrational Spectra for Molecular Structure Elucidation
inferred← citeshttps://doi.org/10.1039/9781849734578-00366openalex-snapshot
Structural Revisions of Natural Products with the Aid of the Structure Elucidator System
inferred← citeshttps://doi.org/10.1039/9781849734578-00419openalex-snapshot
Comparison of Systematic CASE Systems versus a Traditional Approach
inferred← citeshttps://doi.org/10.1039/c4nj02363copenalex-snapshot
Solvent effect and fluorescence response of the 7-tert-butylpyrene-dipicolylamine linkage for the selective and sensitive response toward Zn( ii ) and Cd( ii ) ions
inferred← citeshttps://doi.org/10.1039/c4np00134fopenalex-snapshot
Dereplication: racing to speed up the natural products discovery process
inferred← citeshttps://doi.org/10.1039/c4ob01418aopenalex-snapshot
The impact of LR-HSQMBC very long-range heteronuclear correlation data on computer-assisted structure elucidation
inferred← citeshttps://doi.org/10.1039/c5ra03228hopenalex-snapshot
Assigning regioisomeric or diastereoisomeric relations of problematic trisubstituted double-bonds through heteronuclear 2D selective J-resolved NMR spectroscopy
inferred← citeshttps://doi.org/10.1039/c6qo00556jopenalex-snapshot
A NMR method for relative stereochemical assignments of the tricyclic core of cephalosporolides, penisporolides and related synthetic analogues
inferred← citeshttps://doi.org/10.1039/c7np00025aopenalex-snapshot
The importance of asking “how and why?” in natural product structure elucidation
inferred← citeshttps://doi.org/10.1039/c9np00007kopenalex-snapshot
The role of computer-assisted structure elucidation (CASE) programs in the structure elucidation of complex natural products
inferred← citeshttps://doi.org/10.1039/d0ob02072aopenalex-snapshot
Two new seco-polycyclic polyprenylated acylphloroglucinol from Hypericum sampsonii
inferred← citeshttps://doi.org/10.1039/d0sc06021fopenalex-snapshot
Total synthesis and complete configurational assignment of amphirionin-2
inferred← citeshttps://doi.org/10.1039/d2np00023gopenalex-snapshot
Pitfalls in the structural elucidation of small molecules. A critical analysis of a decade of structural misassignments of marine natural products
inferred← citeshttps://doi.org/10.1039/d2qo01251kopenalex-snapshot
Assigning the stereochemical structures of aurantinin A and B with the assistance of biosynthetic investigations
inferred← citeshttps://doi.org/10.1039/d3np00025gopenalex-snapshot
Machine learning-assisted structure annotation of natural products based on MS and NMR data
inferred← citeshttps://doi.org/10.1039/d3ob01420gopenalex-snapshot
Relative stereochemical determination of the C61–C83 fragment of symbiodinolide using a stereodivergent synthetic approach
inferred← citeshttps://doi.org/10.1080/0144235x.2025.2572166openalex-snapshot
Recent advances in computational NMR of organic compounds, natural products, and carbohydrates. Theory and applications
inferred← citeshttps://doi.org/10.1134/s1061934811030051openalex-snapshot
Theoretical physics to analytics
inferred← citeshttps://doi.org/10.1371/journal.pone.0111576openalex-snapshot
The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy
inferred← citeshttps://doi.org/10.1515/psr-2018-0108openalex-snapshot
Computational methods for NMR and MS for structure elucidation I: software for basic NMR
inferred← citeshttps://doi.org/10.15578/squalen.v11i1.177openalex-snapshot
Logic Structure Determination (LSD) as a Computer Assisted Structure Elucidation (Case) for Molecular Structure Determination of Cytotoxic Cembranoids from Soft Coral
inferred← citeshttps://doi.org/10.24820/ark.5550190.p011.884openalex-snapshot
On the role of ”mental leaps” in small-molecule structure elucidation by NMR spectroscopy
inferred← citeshttps://doi.org/10.3184/003685015x14308420934112openalex-snapshot
Current Strategies for the Elucidation of the Structures of Natural Products
inferred← citeshttps://doi.org/10.3390/antibiotics11111587openalex-snapshot
Furaquinocins K and L: Novel Naphthoquinone-Based Meroterpenoids from Streptomyces sp. Je 1-369
inferred← citeshttps://doi.org/10.3390/md12105197openalex-snapshot
Butrepyrazinone, a New Pyrazinone with an Unusual Methylation Pattern from a Ghanaian Verrucosispora sp. K51G
inferred← citeshttps://doi.org/10.3390/md12126142openalex-snapshot
Synthetic Approaches to the Lamellarins—A Comprehensive Review
inferred← citeshttps://doi.org/10.3390/md19060325openalex-snapshot
Dermacozine N, the First Natural Linear Pentacyclic Oxazinophenazine with UV–Vis Absorption Maxima in the Near Infrared Region, along with Dermacozines O and P Isolated from the Mariana Trench Sediment Strain Dermacoccus abyssi MT 1.1T
inferred← citeshttps://doi.org/10.3390/molecules23081901openalex-snapshot
Structural Revisions in Natural Ellagitannins
inferred← citeshttps://doi.org/10.3390/molecules26164846openalex-snapshot
Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon
inferred← citeshttps://doi.org/10.3390/molecules26216623openalex-snapshot
ACD/Structure Elucidator: 20 Years in the History of Development
inferred← citeshttps://doi.org/10.3390/molecules26247543openalex-snapshot
Sampling CASE Application for the Quality Control of Published Natural Product Structures
inferred← citeshttps://doi.org/10.3390/molecules28093796openalex-snapshot
Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis
inferred← citeshttps://doi.org/10.3390/molecules30020306openalex-snapshot
Isolation and Bioactivity of Natural Products from Streptomyces sp. MA37
inferred← citeshttps://doi.org/10.70675/95e970f3z6758z4c72zbc41z733e9a10dbd2openalex-snapshot
Analyse structurale automatique des petites molécules organiques
inferred← citeshttps://doi.org/10.71267/mencom.8004openalex-snapshot
Statistical methods in the NMR spectral analysis
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