HRID2317323

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：Nc1ccc(Oc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cn1

HCID68419251

未命名化合物

PRODUCTS

生成物

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

HCID86631984

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-541d0f6515754685b738dd512617f375
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

[CH2:28]([CH3:29])[O:30][C:31](=[O:32])[N:33]=[C:34]=[S:35].[CH3:37][S:38](=[O:39])[CH3:40].[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]([F:24])([F:25])[F:26])[cH:20][cH:21][cH:22]3)=[O:27])[cH:12][cH:13][cH:14]2)[cH:6][n:7]1.[OH2:36]>>[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]([F:24])([F:25])[F:26])[cH:20][cH:21][cH:22]3)=[O:27])[cH:12][cH:13][cH:14]2)[cH:6][n:7]1)[C:34]([NH:33][C:31]([O:30][CH2:28][CH3:29])=[O:32])=[S:35]