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Phosgene-free synthesis of isolated isocyanates by acceptorless dehydrogenati...

B2FIND2026-05-30 收录

有机合成路线

化学结构优化

数据链接：

https://b2find.eudat.eu/dataset/00f424fd-e4fa-58ff-85c8-484fadc7556c 数据链接链接失效反馈

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Cartesian coordinates of calculated structures

计算所得结构的笛卡尔坐标（Cartesian coordinates）

应用场景：

有机合成路线

杂环化合物合成

One new route for the synthesis of amino-substituted indazol-3,5-dione via the amidation reaction of o-carboxyazobenzenes is reported. Optimization which includes effects of the solvents, molar ratio

NIAID Data Ecosystem100

Ni-2-CPT-OMe_B3LYP-631Gd.xyz

化学结构优化

有机金属配合物模拟

Optimized Structure from DFT calculations (B3LYP/6-31G(d)).

NIAID Data Ecosystem60

Total Synthesis of the Akuammiline Alkaloid (±)-Vincorine

天然产物合成

有机合成路线

The first total synthesis of the akuammiline alkaloid (±)-vincorine (6) has been accomplished in about 1% overall yield in 31 steps. A concise assembly of the core 1,2-disubstituted 1,2,3,4-tetrahydro

NIAID Data Ecosystem40

Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation

有机合成路线

反应机理解析

Datasets used and generated for the work "Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation".

Figshare2025-04-04 更新90

BIOA68A-SOR-O-to-C=O: Novel In-Silico Designed Chemical Entity from Quantum Bio Scout

计算机辅助药物设计

化学结构优化

BIOA68A-SOR-O-to-C=O, also referred to as BIO_68a, is a novel research-stage chemical entity generated through the Quantum Bio Scout in-silico drug discovery and chemical optimization platform develop

Zenodo2026-05-02 更新40

Phosgene-free synthesis of isolated isocyanates by acceptorless dehydrogenati...

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