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相关概念视频

Stereoisomerism02:52

Stereoisomerism

13.8K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
13.8K
Stereoisomers02:32

Stereoisomers

17.4K
On the basis of mirror symmetry, stereoisomers of an organic molecule can be further classified into diastereomers and enantiomers. Diastereomers are stereoisomers that are not mirror images of each other. Substituted alkenes, such as the cis and trans isomers of 2-butene, are diastereomers, as these molecules exhibit different spatial orientations of their constituent atoms, are not mirror images of each other, and do not interconvert. Here, the interconversion is suppressed due to...
17.4K
SN2 Reaction: Stereochemistry02:23

SN2 Reaction: Stereochemistry

11.5K
In an SN2 reaction, the nucleophilic attack on the substrate and departure of the leaving group occurs simultaneously through a transition state. As the nucleophile approaches the substrate from the back-side, the configuration of the substrate carbon changes from tetrahedral to trigonal bipyramidal and then back to tetrahedral, leading to an inversion in the configuration of the product.
If the substrate is an achiral molecule at the α-carbon, the inversion of configuration is not...
11.5K
Regioselectivity and Stereochemistry of Hydroboration02:36

Regioselectivity and Stereochemistry of Hydroboration

9.3K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn stereochemistry.
9.3K
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

2.5K
The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
2.5K
Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

10.9K
In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
10.9K

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相关实验视频

Updated: Jan 12, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

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立体化学意识的基于弦的分子生成.

Gary Tom1,2, Edwin Yu1, Naruki Yoshikawa2,3

  • 1Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, ON M5S 3H6, Canada.

PNAS nexus
|November 5, 2025
PubMed
概括
此摘要是机器生成的。

具有立体化学意识的分子生成模型与药物发现任务中的传统方法相匹配或超越. 然而,由于化学空间复杂性增加,它们可能在较少的立体化学敏感应用中遇到困难.

关键词:
药物设计 药物设计生成式建模生成式建模机器学习是机器学习.分子生成分子的产生.立体化学是一种立体化学.

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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科学领域:

  • 计算化学是一种计算化学.
  • 化学信息学 化学信息学
  • 人工智能在药物发现中的作用

背景情况:

  • 分子生成模型对于药物发现和材料设计至关重要.
  • 整合立体化学信息对于准确的分子表示至关重要.
  • 当前的模型往往忽略了立体化学,限制了它们的适用性.

研究的目的:

  • 为了比较立体化学意识和无意识的分子生成模型.
  • 评估立体化学对计算药物发现中的模型性能的影响.
  • 为特定任务选择合适的生成模型提供指导.

主要方法:

  • 利用基于字符串的生成方法与遗传算法和强化学习.
  • 开发了新的基准来专门评估立体化学意识的生成建模.
  • 在各种立体化学敏感和不敏感任务中比较性能.

主要成果:

  • 在对立体化学敏感的任务上,对立体化学敏感的模型的性能与传统模型相比或更好.
  • 传统模型在立体化学不那么关键的任务中显示出优势.
  • 在某些场景中,对立体化学有意识的模型面临着在复杂的化学空间中导航的挑战.

结论:

  • 对立体化学有意识的模型在立体化学很重要的任务中具有显著的优势.
  • 由立体化学意识模型导航的化学空间的复杂性提出了一个权衡.
  • 选择生成模型应该与特定应用的立体化学要求保持一致.