查数据/反应详情

HRID1203388

反应详情

EQUATION

反应方程式

HRID 1203388 的结构方程式

REACTANTS

反应物

2

结构：C=CC(C)(C)O

2-Methyl-3-buten-2-ol

C5H10O

结构：CC(C)Cn1c(=O)n(C)c(=O)c2c(Br)c(Cc3ccccc3C(F)(F)F)sc21

未命名化合物

PRODUCTS

生成物

1

结构：CC(C)Cn1c(=O)n(C)c(=O)c2c(C=CC(C)(C)O)c(Cc3ccccc3C(F)(F)F)sc21

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d8568dafe9d746ab89781a05a7847037
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH2:18][c:19]2[c:20]([C:25]([F:26])([F:27])[F:28])[cH:21][cH:22][cH:23][cH:24]2)[s:4][c:5]2[n:6]([CH2:14][CH:15]([CH3:16])[CH3:17])[c:7](=[O:13])[n:8]([CH3:12])[c:9](=[O:11])[c:10]12.[CH3:29][C:30]([CH3:31])([CH:32]=[CH2:33])[OH:34]>>[c:2]1([CH:33]=[CH:32][C:30]([CH3:29])([CH3:31])[OH:34])[c:3]([CH2:18][c:19]2[c:20]([C:25]([F:26])([F:27])[F:28])[cH:21][cH:22][cH:23][cH:24]2)[s:4][c:5]2[n:6]([CH2:14][CH:15]([CH3:16])[CH3:17])[c:7](=[O:13])[n:8]([CH3:12])[c:9](=[O:11])[c:10]12

AIchem 开放数据计划：mail@huagongshe.com