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普遍获得的原始 NMR 数据在天然产物研究中的透明度、可重复性和完整性的价值。

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

机构信息

Center for Natural Product Technologies (CENAPT), Program for Collaborative Research in the Pharmaceutical Sciences (PCRPS), Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 S. Wood St., Chicago, IL 60612, USA.

Department of Chemistry and Biochemistry, University of Denver, Denver, CO 80210, USA.

出版信息

Nat Prod Rep. 2019 Jan 1;36(1):35-107. doi: 10.1039/c7np00064b. Epub 2018 Jul 13.

DOI:10.1039/c7np00064b
PMID:30003207
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6350634/
Abstract

Covering: up to 2018With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets. A comprehensive compilation of historic to present-day cases as well as contemporary and future applications show that addressing the urgent need for a repository of publicly accessible raw NMR data has the potential to transform natural products (NPs) and associated fields of chemical and biomedical research. The call for advancing open sharing mechanisms for raw data is intended to enhance the transparency of experimental protocols, augment the reproducibility of reported outcomes, including biological studies, become a regular component of responsible research, and thereby enrich the integrity of NP research and related fields.

摘要

涵盖

截至 2018 年

有全球天然产物（NP）研究界的贡献，并延续原始数据倡议，本综述收集了广泛的实例，充分展示了独立于传统出版渠道，同时发布原始核磁共振（NMR）数据的巨大科学价值。从历史到当今的案例，以及当代和未来的应用的综合汇编表明，满足对公共可访问原始 NMR 数据存储库的迫切需求有可能改变天然产物（NP）和相关化学与生物医学研究领域。推进原始数据开放共享机制的呼吁旨在提高实验方案的透明度，增强所报告结果的可重复性，包括生物学研究，成为负责任研究的常规组成部分，从而丰富 NP 研究和相关领域的完整性。

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Anal Chem. 2018 Jan 2;90(1):649-656. doi: 10.1021/acs.analchem.7b02795. Epub 2017 Dec 14.
9
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.三萜烷类和相关倍半萜的重新计算研究：对毛蕊异黄酮 B 和 D、毛蕊异黄酮 E、羽扇豆醇 B、安特洛丁 C-E、软骨素 A 和 H、软骨甾醇 C 和 E、二氯菲酮 A 和派替布仑的结构修正。
J Org Chem. 2017 Oct 20;82(20):10795-10802. doi: 10.1021/acs.joc.7b02018. Epub 2017 Oct 6.
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The importance of asking "how and why?" in natural product structure elucidation.在天然产物结构阐明中提出“如何”和“为什么”的重要性。
Nat Prod Rep. 2017 Oct 18;34(10):1193-1202. doi: 10.1039/c7np00025a.