HRID164056

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID75293

4-Methoxyphenylisothiocyanate

C8H7NOS

结构：COc1cc(C=C2SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F

HCID73044183

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(NC(=S)N2CCN(C3=NC(=O)C(=Cc4ccc(OCc5ccc(C(F)(F)F)cc5C(F)(F)F)c(OC)c4)S3)CC2)cc1

HCID73042205

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6ac8df1caaf94e389b7df41a83cac29d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:54][C:55]#[N:56].[F:1][C:2]([c:3]1[c:4]([CH2:5][O:6][c:7]2[c:8]([O:26][CH3:27])[cH:9][c:10]([CH:13]=[C:14]3[C:15](=[O:25])[N:16]=[C:17]([N:19]4[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]4)[S:18]3)[cH:11][cH:12]2)[cH:28][cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)([F:36])[F:37].[O:38]=[CH:39][N:40]([CH3:41])[CH3:42].[O:43]([CH3:44])[c:45]1[cH:46][cH:47][c:48]([N:51]=[C:52]=[S:53])[cH:49][cH:50]1>>[F:1][C:2]([c:3]1[c:4]([CH2:5][O:6][c:7]2[c:8]([O:26][CH3:27])[cH:9][c:10]([CH:13]=[C:14]3[C:15](=[O:25])[N:16]=[C:17]([N:19]4[CH2:20][CH2:21][N:22]([C:52]([NH:51][c:48]5[cH:47][cH:46][c:45]([O:43][CH3:44])[cH:50][cH:49]5)=[S:53])[CH2:23][CH2:24]4)[S:18]3)[cH:11][cH:12]2)[cH:28][cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)([F:36])[F:37]