HRID211250

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(Oc2ccc(F)c(N)c2)ccc2nc(NC(=O)C3CC3)sc12

HCID71819026

未命名化合物

PRODUCTS

生成物

结构：N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12

HCID46222580

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f05da1603c0344b5871f57dd0d9e7098
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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