HRID2336744

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

2 次

HCID85570

Tosylate

C7H7O3S-

HCID4989215

Pyridinium

C5H6N+

结构：C=C(C)C(OC(=N)C(Cl)(Cl)Cl)c1ccc(Br)cc1

HCID69469635

未命名化合物

HCID178447176

未命名化合物

PRODUCTS

生成物

结构：C=C(C)C(OC(CC(C)C)C(=O)NCC#N)c1ccc(Br)cc1

HCID178450461

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04ab763d2a1c494b9dfd7a023ee2faf8
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

[C:19](#[N:20])[CH2:21][NH:22][C:23]([CH:24]([CH2:25][CH:26]([CH3:27])[CH3:28])[OH:29])=[O:30].[CH3:48][C:49](=[O:50])[CH3:51].[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[CH3:61][CH2:62][O:63][C:64]([CH3:65])=[O:66].[Cl:1][C:2]([Cl:3])([Cl:4])[C:16](=[NH:17])[O:18][CH:5]([C:6](=[CH2:7])[CH3:8])[c:9]1[cH:10][cH:11][c:12]([Br:15])[cH:13][cH:14]1.[Cl:58][CH2:59][Cl:60].[c:31]1([CH3:32])[cH:33][cH:34][c:35]([S:36]([O-:37])(=[O:38])=[O:39])[cH:40][cH:41]1.[nH+:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1>>[CH:5]([C:6](=[CH2:7])[CH3:8])([c:9]1[cH:10][cH:11][c:12]([Br:15])[cH:13][cH:14]1)[O:29][CH:24]([C:23]([NH:22][CH2:21][C:19]#[N:20])=[O:30])[CH2:25][CH:26]([CH3:27])[CH3:28]