HRID287163

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID86996

Benzonitrile, 4-(bromomethyl)-

C8H6BrN

结构：CCCc1nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C

HCID67201670

未命名化合物

PRODUCTS

生成物

结构：CCCc1nc2cc(N(Cc3ccc(C#N)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C

HCID67200298

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d8dbfdd2a18a4dff9bd276ecb4dfba31
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:17]([CH3:18])([CH3:19])([CH3:20])[O:21][C:22]([CH2:23][n:24]1[c:25]([CH2:44][CH2:45][CH3:46])[n:26][c:27]2[c:28]1[cH:29][cH:30][c:31]([NH:33][S:34](=[O:35])(=[O:36])[c:37]1[cH:38][cH:39][c:40]([F:43])[cH:41][cH:42]1)[cH:32]2)=[O:47].[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][Br:8])[cH:9][cH:10]1.[CH3:48][C:49]#[N:50].[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[K+:11].[K+:12].[O-:13][C:14]([O-:15])=[O:16].[OH2:57]>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][N:33]([c:31]2[cH:30][cH:29][c:28]3[n:24]([CH2:23][C:22]([O:21][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:47])[c:25]([CH2:44][CH2:45][CH3:46])[n:26][c:27]3[cH:32]2)[S:34](=[O:35])(=[O:36])[c:37]2[cH:38][cH:39][c:40]([F:43])[cH:41][cH:42]2)[cH:9][cH:10]1