HRID103139

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID73768

1-Isocyanato-4-(trifluoromethyl)benzene

C8H4F3NO

结构：N#Cc1c(Oc2cc(N)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12

HCID86644692

未命名化合物

PRODUCTS

生成物

结构：N#Cc1c(Oc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12

HCID59454471

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-98f2078aa1dd42ce8c3aaeefce286368
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

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