HRID286817

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID166653

Hydride

H-

HCID12326213

未命名化合物

结构：CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F

HCID73887010

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCCCC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1

HCID72452151

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-84034b9825e04ef5ae43edf48d889fbe
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:41]([CH3:42])(=[O:43])[O:44][CH2:45][CH2:46][CH2:47][C:48]([Cl:49])=[O:50].[CH3:53][N:54]([CH3:55])[CH:56]=[O:57].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[Cl-:51].[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[S:12][CH:13]2[CH2:14][O:15][CH:16]([CH:19]=[CH:20][CH:21]=[CH:22][c:23]3[c:24]([F:31])[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30]3)[O:17][CH2:18]2)([CH2:32][n:33]2[n:34][cH:35][n:36][cH:37]2)[OH:38])[cH:4][cH:5][c:6]([F:8])[cH:7]1.[H-:39].[NH4+:52].[Na+:40]>>[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[S:12][CH:13]2[CH2:14][O:15][CH:16]([CH:19]=[CH:20][CH:21]=[CH:22][c:23]3[c:24]([F:31])[cH:25][c:26]([C:27]#[N:28])[cH:29][cH:30]3)[O:17][CH2:18]2)([CH2:32][n:33]2[n:34][cH:35][n:36][cH:37]2)[O:38][C:48]([CH2:47][CH2:46][CH2:45][O:44][C:41]([CH3:42])=[O:43])=[O:50])[cH:4][cH:5][c:6]([F:8])[cH:7]1