HRID290819

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID59679572

5-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid

C5H5BrN2O2

结构：N#Cc1c(Oc2cc(N)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12

HCID86644692

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c(Cl)cc2F)c1Br

HCID59454511

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-066db48f9cf9493ab3a0be119b156640
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br:1][c:2]1[c:3]([C:8](=[O:9])[OH:10])[cH:4][n:5][n:6]1[CH3:7].[CH3:17][N:18]([CH3:19])[CH:20]=[O:21].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[Cl:11][C:12]([C:13]([Cl:14])=[O:15])=[O:16].[NH2:22][c:23]1[c:24]([F:48])[cH:25][c:26]([Cl:47])[c:27]([O:28][c:29]2[c:30]([C:44]#[N:45])[c:31]3[c:32]([n:33][c:34]([NH:36][C:37](=[O:38])[CH:39]4[CH2:40][CH2:41]4)[s:35]3)[cH:42][cH:43]2)[cH:46]1.[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1>>[Br:1][c:2]1[c:3]([C:8](=[O:10])[NH:22][c:23]2[c:24]([F:48])[cH:25][c:26]([Cl:47])[c:27]([O:28][c:29]3[c:30]([C:44]#[N:45])[c:31]4[c:32]([n:33][c:34]([NH:36][C:37](=[O:38])[CH:39]5[CH2:40][CH2:41]5)[s:35]4)[cH:42][cH:43]3)[cH:46]2)[cH:4][n:5][n:6]1[CH3:7]