HRID135946

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

HCID68535

2-Butynoic acid

C4H4O2

HCID9967712

未命名化合物

PRODUCTS

生成物

结构：CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1

HCID9887521

N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]but-2-ynamide

C20H13BrN4O

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-440a9587ab8d4271870d84b22d21c306
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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