HRID1150699

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID22136558

未命名化合物

结构：Cc1cc(C)nc(C=Cc2n[nH]c3cc(Nc4ncccc4C(=O)O)ccc23)c1

HCID86594463

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C)nc(C=Cc2n[nH]c3cc(Nc4ncccc4C(=O)NCC#CC4CC4)ccc23)c1

HCID69354298

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-69d9a286557f443aaea371dd20c82c80
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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