计算机辅助结构解析应用文献及案例汇总：2021—2024

来源：微信公众号「凯美科」分类：CASE 技术原理与趋势发布：2024-12-30

计算机辅助结构解析(Computer-Assisted Structure Elucidation, CASE)专家系统在化学领域扮演着举足轻重的角色，尤其是在处理大型和复杂的化合物时，传统的手动解析方法往往力不从心，甚至完全无法解决问题。随着化合物结构的复杂度提升，潜在的异构体数量会呈指数级增长，即便是化学领域的专家，面对手动解析也感到困难重重。CASE系统通过其智能算法，能够全面考虑所有可能的结构，并借助化学位移预测功能，显著减少从众多候选结构中筛选出最可能结构所需的时间，极大提升了结构解析的效率与准确性。

ACD/Structure Elucidator Suite（简称ACD/SES）软件作为CASE技术中的佼佼者，已经成为全球众多科研人员解析复杂化合物结构的得力助手。本文精心汇总了2021年至2024年间，科研人员运用ACD/SES软件所取得的一系列研究成果。

时间：2024

题目：Isatin-based spiro indolenine alkaloids from Isatis indigotica Fortune with anti-neuroinflammatory and acetylcholinesterase inhibitory effects

期刊：Organic Chemistry Frontiers

DOI: 10.1039/D3QO01769A

时间：2024

题目：Discovery of Cadinane-Type Sesquiterpenoids from the Infected Stems of Hibiscus tiliaceus as Potential Agrochemical Fungicides

期刊：Journal of Agricultural and Food Chemistry

DOI: 10.1021/acs.jafc.3c08508

时间：2024

题目：CASE-DFT Structure Elucidation of Proton-Deficient Chlorodepsidones from the Indonesian Lichen Teloschistes flavicans and Structure Revision of Flavicansone

期刊：Journal of Natural Products

DOI: 10.1021/acs.jnatprod.4c00277

时间：2024

题目：Accraspiroketides A‑B, Phenylnaphthacenoid-Derived Polyketides with Unprecedented [6 + 6+6 + 6] + [5 + 5] Spiro-Architecture

期刊：Journal of Natural Products

DOI: 10.1021/acs.jnatprod.3c01012

时间：2024

题目：Comprehensive identification of polyphenolic metabolites in aspen knotwood by combination of 2D NMR and HPLC-HRMS

期刊：Phytochemical Analysis

DOI: 10.1002/pca.3443

时间：2023

题目：Reassignment of the Structure of Janthinolide A

期刊：European Journal of Organic Chemistry

DOI: 10.1002/ejoc.202300910

时间：2023

题目：Penicitone: Structural Reassignment of a Proposed Natural Product Acid Chloride

期刊：Organic Letters

DOI: 10.1021/acs.orglett.3c02859

时间：2023

题目：Ominoxanthone—The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation

期刊：Molecules

DOI: 10.3390/molecules28041557

时间：2023

题目：Hyperpatone A, a polycyclic polyprenylated acylphloroglucinol with a rare 8/6/5/6/5 pentacyclic skeleton from Hypericum patulum

期刊：Organic & Biomolecular Chemistry

DOI: 10.1039/d2ob01851a

时间：2023

题目：Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis

期刊：Molecules

DOI: 10.3390/molecules28093796

时间：2023

题目：Comparative Analysis and Structure Identification of Oxidative Metabolites and Hydrogenation Metabolite Enantiomers for 2-Fluorodeschloroketamine

期刊：Journal of Analytical Toxicology

DOI: 10.1093/jat/bkad021

时间：2023

题目：Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative from the Mangrove Lumnitzera racemosa

期刊：Marine Drugs

DOI: 10.3390/md21040242

时间：2023

题目：(±)-Salvicatone A: A Pair of C27-Meroterpenoid Enantiomers with Skeletons from the Roots and Rhizomes of Salvia castanea Diels f. tomentosa Stib

期刊：The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.3c01664

时间：2023

题目：Structural Reassignment of Two Polyenol Natural Products

期刊：European Journal of Organic Chemistry

DOI: 10.1002/ejoc.202201316

时间：2022

题目：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

期刊：The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.2c01674

时间：2022

题目：Tabernaecorymine A, an 18-normonoterpenoid indole alkaloid with antibacterial activity from Tabernaemontana corymbosa

期刊：Fitoterapia

DOI: 10.1016/j.fitote.2022.105129

时间：2022

题目：New Oligomeric Dihydrochalcones in the Moss Polytrichum commune: Identification, Isolation, and Antioxidant Activity

期刊：Metabolites

DOI: 10.3390/metabo12100974

时间：2022

题目：A CASE (Computer-Assisted Structure Elucidation) for Bench-Top NMR Systems in the Undergraduate Laboratory for De Novo Structure Determination: How Well Can We Do?

期刊：Journal of Chemical Education

DOI: 10.1021/acs.jchemed.2c00475

时间：2022

题目：Reassignment of Improbable Natural Products Identified through Chemical Principle Screening

期刊：The Journal of Organic Chemistry

DOI: 10.1002/ejoc.202200572

时间：2021

题目：Three Unusual Sesquiterpenes with Distinctive Ring Skeletons from Daphne penicillata Uncovered by Molecular Networking Strategies

期刊：The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.1c01880

时间：2021

题目：The identification of alkaloids from the stems of Picrasma quassioides via computer-assisted structure elucidation and quantum chemical calculations

期刊：Journal of Asian Natural Products Research

DOI: 10.1080/10286020.2020.1729135

时间：2021

题目：Structural Revisions of Two Highly Aromatic NaphthoquinoneDerived Dimers Based on NMR Analysis, Computer-Assisted Structure Elucidation Methods, and Computations

期刊：Organic Letters

DOI: 10.1021/acs.orglett.1c02626