HRID156389

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID679

Dimethyl sulfoxide

C2H6OS

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID78345

Pyrimidine, 2-bromo-

C4H3BrN2

结构：CC(C)(C)OC(=O)N1CC=C(c2ccc(Br)cc2)CC1

HCID54371851

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3ncccn3)cc2)CC1

HCID66939723

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b73360a85cd94e119d9b69975c8f45ce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:32][c:33]1[n:34][cH:35][cH:36][cH:37][n:38]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][cH:16][c:17]([Br:20])[cH:18][cH:19]2)=[CH:12][CH2:13]1.[C:26](=[O:27])([O-:28])[O-:29].[CH3:22][C:23](=[O:24])[O-:25].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH3:45].[CH3:46][S:47]([CH3:48])=[O:49].[K+:21].[K+:30].[K+:31].[OH2:39]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][cH:16][c:17](-[c:33]3[n:34][cH:35][cH:36][cH:37][n:38]3)[cH:18][cH:19]2)=[CH:12][CH2:13]1