SupMat3-cis

NIAID Data Ecosystem2026-05-02 收录

分子光谱计算

分子构象分析

数据链接：

https://figshare.com/articles/dataset/SupMat3-cis/26046841 数据链接链接失效反馈

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资源简介：

calculated rovibrational transitions obtained with SPCAT program of cis-furfural with intensities calculated at 298.15 K

创建时间：

2024-07-03

Solution and Solid-State Studies of Doubly Trimethylene-Bridged Tetraalkyl p -Phenylenediamine Diradical Dication Conformations

分子构象分析

自由基阳离子

X-ray crystallographic structures are reported for 1(Me)2+(SbCl6−)2·2CH3CN, 2(Et)2+(SbF6−)2·2CH3CN·2CH2Cl2, and 1(iPr)2+(SbF6−)2, which also contained unresolved solvent and is in a completely differe

NIAID Data Ecosystem90

Structures and Rotational Barriers of a Diiodobinorsnoutane: Energetic Preference for Gauche Conformation

分子构象分析

计算化学

The diiodobinorsnoutane, bi(5-iodopentacyclo[4.3.0.02,4.03,8.05,7]non-4-yl) (5), exists in a sterically hindered gauche conformation rather than an anti or an averaged (freely rotating) C2v structu

NIAID Data Ecosystem60

Data from: Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1. Structural and molecular modeling studies

抗生素转化产物

分子构象分析

Nystatin A 1 , a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonisati

WILEY2016-07-14 更新20

Polymorphism in Fuchsones

晶体多晶型

分子构象分析

Seven 2,6-disubstituted fuchsones (fuchsone = 4-(α,α-diphenylmethylene)-1,4-benzoquinone, R = H, Me, i-Pr, t-Bu, Ph, Cl, Br) were synthesized and crystallized from different solvents to find new polym

NIAID Data Ecosystem70

Ramachandran Plots

蛋白质结构评估

分子构象分析

Ramachandran plots are available for native, relaxed and refined versions of the models.

Figshare2024-05-29 更新30