HRID123810

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

HCID68535

2-Butynoic acid

C4H4O2

HCID22466644

未命名化合物

PRODUCTS

生成物

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

HCID22466592

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-eb9ea71c2d2447b0812db2cadea8b859
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:1]([C:2]#[C:3][CH3:4])(=[O:5])[OH:6].[CH2:43]1[O:44][CH2:45][CH2:46][CH2:47]1.[CH3:15][N:16]1[CH2:17][CH2:18][O:19][CH2:20][CH2:21]1.[Cl:7][C:8]([O:9][CH2:10][CH:11]([CH3:12])[CH3:13])=[O:14].[NH2:22][c:23]1[cH:24][c:25]2[c:26]([NH:35][c:36]3[cH:37][c:38]([CH3:42])[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.[OH2:48]>>[C:1]([C:2]#[C:3][CH3:4])(=[O:6])[NH:22][c:23]1[cH:24][c:25]2[c:26]([NH:35][c:36]3[cH:37][c:38]([CH3:42])[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