HRID210947

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID2733265

4-Chloro-3-(trifluoromethyl)phenyl isocyanate

C8H3ClF3NO

结构：CC(=O)Nc1nc2ccc(Oc3cccc(N)c3)c(C#N)c2s1

HCID86644686

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c(C#N)c2s1

HCID59454498

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a76732ee4fd1437fbf85efdd5f8478a1
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

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