HRID2135291

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID2724942

未命名化合物

HCID53426317

4-(5-Chlorothiophen-2-yl)benzaldehyde

C11H7ClOS

结构：CC(C)(C)OC(=O)n1c(CN2CCNCC2=O)cc2cnccc21

HCID54427836

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)n1c(CN2CCN(Cc3ccc(-c4ccc(Cl)s4)cc3)CC2=O)cc2cnccc21

HCID69027424

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fa4e33a935c8481caadb8e5c1a8db81a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[c:9]([CH2:17][N:18]2[C:19](=[O:24])[CH2:20][NH:21][CH2:22][CH2:23]2)[cH:10][c:11]2[cH:12][n:13][cH:14][cH:15][c:16]12.[C:39]([O:40][BH-:41]([O:42][C:43](=[O:44])[CH3:45])[O:46][C:47](=[O:48])[CH3:49])(=[O:50])[CH3:51].[CH3:52][C:53](=[O:54])[OH:55].[CH3:56][C:57]#[N:58].[CH3:59][CH2:60][O:61][C:62]([CH3:63])=[O:64].[Cl:25][c:26]1[cH:27][cH:28][c:29](-[c:31]2[cH:32][cH:33][c:34]([CH:35]=[O:36])[cH:37][cH:38]2)[s:30]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[c:9]([CH2:17][N:18]2[C:19](=[O:24])[CH2:20][N:21]([CH2:35][c:34]3[cH:33][cH:32][c:31](-[c:29]4[cH:28][cH:27][c:26]([Cl:25])[s:30]4)[cH:38][cH:37]3)[CH2:22][CH2:23]2)[cH:10][c:11]2[cH:12][n:13][cH:14][cH:15][c:16]12