HRID699706

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID8259

2,2,2-Trichloroethanol

C2H3Cl3O

HCID93218

2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

C14H11NO2

结构：CC1(C)C(C=CC(=O)O)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

HCID178425310

未命名化合物

PRODUCTS

生成物

结构：CC1(C)C(C=CC(=O)OCC(Cl)(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

HCID178425319

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2489acf6b956460d976b6218ab7deec2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:36]([CH:37]([OH:38])[c:39]1[cH:40][cH:41][cH:42][c:43]([O:44][c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:51]1)#[N:52].[CH3:1][C:2]1([CH3:29])[CH:3]([C:10](=[O:11])[O:12][CH:13]([c:14]2[cH:15][c:16]([O:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:17][cH:18][cH:19]2)[C:27]#[N:28])[CH:4]1[CH:5]=[CH:6][C:7](=[O:8])[OH:9].[OH:30][CH2:31][C:32]([Cl:33])([Cl:34])[Cl:35].[cH:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH3:1][C:2]1([CH3:29])[CH:3]([C:10](=[O:11])[O:12][CH:13]([c:14]2[cH:15][c:16]([O:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:17][cH:18][cH:19]2)[C:27]#[N:28])[CH:4]1[CH:5]=[CH:6][C:7]([O:8][CH2:31][C:32]([Cl:33])([Cl:34])[Cl:35])=[O:9]