HRID2326606

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID85320

Ethyl isothiocyanatoformate

C4H5NO2S

结构：CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc(N)nc3)c2)c1

HCID57386822

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)NC(=S)Nc1ccc(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)cn1

HCID86631985

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e02cd13f36394a1c8693ac089ff87891
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:29]([O:30][CH2:31][CH3:32])(=[O:33])[N:34]=[C:35]=[S:36].[CH3:38][S:39]([CH3:40])=[O:41].[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:8][c:9]2[cH:10][c:11]([NH:15][C:16]([c:17]3[cH:18][c:19]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:20][cH:21][cH:22]3)=[O:28])[cH:12][cH:13][cH:14]2)[cH:6][n:7]1.[OH2:37]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([O:8][c:9]2[cH:10][c:11]([NH:15][C:16]([c:17]3[cH:18][c:19]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:20][cH:21][cH:22]3)=[O:28])[cH:12][cH:13][cH:14]2)[cH:6][n:7]1)[C:35]([NH:34][C:29]([O:30][CH2:31][CH3:32])=[O:33])=[S:36]