• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

相似文献

1
Nonheuristic computer determination of molecular structure based upon carbon-13 nuclear magnetic resonance data: branched alkanes.基于碳-13核磁共振数据的分子结构非启发式计算机测定：支链烷烃
Proc Natl Acad Sci U S A. 1973 Dec;70(12):3419-22. doi: 10.1073/pnas.70.12.3419.
2
Quantitative determination of conformations of flexible molecules in solution using lanthanide ions as nuclear magnetic resonance probes: application to adenosine-5'-monophosphate.
J Mol Biol. 1974 Apr 25;84(4):471-09. doi: 10.1016/0022-2836(74)90110-7.
3
Secondary organic aerosol formation from intermediate-volatility organic compounds: cyclic, linear, and branched alkanes.二次有机气溶胶的形成：来自中挥发性有机化合物的环状、直链和支链烷烃。
Environ Sci Technol. 2012 Aug 21;46(16):8773-81. doi: 10.1021/es301112c. Epub 2012 Aug 9.
4
Characterization of Mixtures of Linear and Branched Hydrocarbons Confined within Porous Media Using 2D DQF-COSY NMR Spectroscopy.二维双量子过滤相关谱（2D DQF-COSY NMR）在多孔介质中直链和支链烃混合物的特性研究。
Anal Chem. 2022 Feb 22;94(7):3135-3141. doi: 10.1021/acs.analchem.1c04295. Epub 2022 Feb 12.
5
Monte Carlo simulation for the adsorption and separation of linear and branched alkanes in IRMOF-1.用于模拟线性和支链烷烃在IRMOF-1中的吸附与分离的蒙特卡洛模拟
Langmuir. 2006 Jun 20;22(13):5702-7. doi: 10.1021/la060506g.
6
Pairwise interactions between linear alkanes in water measured by AFM force spectroscopy.通过原子力显微镜力谱法测量水中直链烷烃之间的成对相互作用。
J Am Chem Soc. 2008 Jul 30;130(30):10008-18. doi: 10.1021/ja801568y. Epub 2008 Jul 3.
7
Helical folding of alkanes in a self-assembled, cylindrical capsule.烷烃在自组装圆柱形胶囊中的螺旋折叠。
J Am Chem Soc. 2004 Oct 20;126(41):13512-8. doi: 10.1021/ja047952f.
8
Structural properties of perfluorinated linear alkanes: a 19F and 13C NMR study of perfluorononane.全氟直链烷烃的结构性质：全氟壬烷的¹⁹F和¹³C核磁共振研究
Magn Reson Chem. 2004 Jun;42(6):512-7. doi: 10.1002/mrc.1380.
9
Structure elucidation of 11-amino-8-hydroxypentacyclo[5.4.0.0(2, 6).0(3, 10).0(5, 9)]undecane-8,11-lactam through selective acetylation and complete 1H and 13C NMR spectral assignment of the mono-, di- and triacetates.
Magn Reson Chem. 2004 Apr;42(4):402-8. doi: 10.1002/mrc.1355.
10
Quantum chemical calculations of 1J(CC) coupling constants for the stereochemical determination of organic compounds.量子化学计算 1J(CC)偶合常数在有机化合物立体化学测定中的应用。
Org Lett. 2013 Feb 1;15(3):654-7. doi: 10.1021/ol3034803. Epub 2013 Jan 16.

本文引用的文献

1
GINA--a graphical interactive nuclear magnetic resonance analysis program.GINA——一个图形交互式核磁共振分析程序。
Anal Chem. 1972 Nov;44(13):2219-22. doi: 10.1021/ac60321a003.
2
Nuclear magnetic resonance spectroscopy. Carbon-carbon coupling.核磁共振光谱法。碳-碳耦合。
J Am Chem Soc. 1972 Aug 23;94(17):6021-5. doi: 10.1021/ja00772a014.
3
Applications of artificial intelligence for chemical inference. 8. An approach to the computer interpretation of the high resolution mass spectra of complex molecules. Structure elucidation of estrogenic steroids.人工智能在化学推理中的应用。8. 一种计算机解读复杂分子高分辨率质谱的方法。雌激素类甾体的结构解析。
J Am Chem Soc. 1972 Aug 23;94(17):5962-71. doi: 10.1021/ja00772a005.
4
CNDO calculations on the conformational structure of acetylcholine.关于乙酰胆碱构象结构的间略微分重叠法计算
J Theor Biol. 1972 Oct;37(1):181-5. doi: 10.1016/0022-5193(72)90124-5.

基于碳-13核磁共振数据的分子结构非启发式计算机测定：支链烷烃

Nonheuristic computer determination of molecular structure based upon carbon-13 nuclear magnetic resonance data: branched alkanes.

作者信息

Burlingame A L, McPherron R V, Wilson D M

出版信息

Proc Natl Acad Sci U S A. 1973 Dec;70(12):3419-22. doi: 10.1073/pnas.70.12.3419.

DOI:10.1073/pnas.70.12.3419
PMID:4519635
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC427249/
Abstract

A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon (13)C nuclear magnetic resonance data. All possible structures of a given carbon content are exhaustively generated in a DENDRAL-like manner, and scored according to the fit of their predicted spectral characteristics to those of the "unknown" alkane. The technique may be generalized to any class of organic compounds for which (13)C chemical-shift additivity parameters are reliable, and shows promise for stereochemical elucidation.

摘要

描述了一种基于计算机的用于解析支链烷烃分子结构的系统，该系统基于碳-13核磁共振数据。以类似DENDRAL的方式详尽地生成给定碳含量的所有可能结构，并根据其预测光谱特征与“未知”烷烃光谱特征的拟合程度进行评分。该技术可推广到任何碳-13化学位移加和参数可靠的有机化合物类别，并显示出在立体化学解析方面的前景。