HRID1118114

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6395

Methanesulfonic acid

CH4O3S

HCID21481651

4-(1H-Imidazol-1-yl)benzene-1-thiol

C9H8N2S

结构：CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)CC1C(=O)NC1(C#N)CC1

HCID178452484

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC(Sc2ccc(-n3ccnc3)cc2)CC1C(=O)NC1(C#N)CC1

HCID178452498

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-476723c596a04be99509d35e9f84c8bc
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

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