HRID116006

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

反应SMILES：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc(N)nc1

HCID68724247

未命名化合物

PRODUCTS

产物

反应SMILES：CCOC(=O)NC(=S)Nc1ccc(Oc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1

HCID86631986

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-634feac402444810ac37cf697fbe317b
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

[C:30]([O:31][CH2:32][CH3:33])(=[O:34])[N:35]=[C:36]=[S:37].[CH3:39][S:40](=[O:41])[CH3:42].[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:8][c:9]2[cH:10][c:11]([NH:16][C:17]([c:18]3[cH:19][c:20]([C:24]([CH3:25])([CH3:26])[C:27]#[N:28])[cH:21][cH:22][cH:23]3)=[O:29])[cH:12][cH:13][c:14]2[CH3:15])[cH:6][n:7]1.[OH2:38]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]([O:8][c:9]2[cH:10][c:11]([NH:16][C:17]([c:18]3[cH:19][c:20]([C:24]([CH3:25])([CH3:26])[C:27]#[N:28])[cH:21][cH:22][cH:23]3)=[O:29])[cH:12][cH:13][c:14]2[CH3:15])[cH:6][n:7]1)[C:36]([NH:35][C:30]([O:31][CH2:32][CH3:33])=[O:34])=[S:37]