HRID139917

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID1140

Toluene

C7H8

HCID6363

Isopropylamine

C3H9N

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

结构：CS(=O)(=O)c1ccc(C(=Cc2cccc(Br)c2)C(=O)O)cc1

HCID68881869

未命名化合物

PRODUCTS

生成物

结构：CC(C)NC(=O)C(=Cc1cccc(Br)c1)c1ccc(S(C)(=O)=O)cc1

HCID68881873

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-922c3e7afa494d928179a1aa5e06214a
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:1][c:2]1[cH:3][c:4]([CH:8]=[C:9]([C:10](=[O:11])[OH:12])[c:13]2[cH:14][cH:15][c:16]([S:19](=[O:20])(=[O:21])[CH3:22])[cH:17][cH:18]2)[cH:5][cH:6][cH:7]1.[CH3:27][CH2:28][N:29]([CH2:30][CH3:31])[CH2:32][CH3:33].[CH3:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[CH:34]([CH3:35])([CH3:36])[NH2:37].[Cl-:38].[NH4+:39].[S:23]([Cl:24])([Cl:25])=[O:26]>>[Br:1][c:2]1[cH:3][c:4]([CH:8]=[C:9]([C:10](=[O:12])[NH:37][CH:34]([CH3:35])[CH3:36])[c:13]2[cH:14][cH:15][c:16]([S:19](=[O:20])(=[O:21])[CH3:22])[cH:17][cH:18]2)[cH:5][cH:6][cH:7]1