HRID1208917

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID923

Sodium ion

Na+

HCID946

Nitrite ion

NO2-

HCID3024

Dibromomethane

CH2Br2

HCID6597

Dichloroacetic acid

C2H2Cl2O2

HCID17208

Benzyltriethylammonium

C13H22N+

结构：COc1ccc2c(C)ccc(-n3c(N)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1

HCID59813114

未命名化合物

PRODUCTS

生成物

结构：COc1ccc2c(C)ccc(-n3c(Br)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1

HCID16058697

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-327b1bc44b6048248dbf2ef41d82f101
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br-:48].[Br:45][CH2:46][Br:47].[CH2:49]([N+:50]([CH2:51][CH3:52])([CH2:53][CH3:54])[CH2:55][CH3:56])[c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[N:41]([O-:42])=[O:43].[NH2:7][c:8]1[n:9](-[c:28]2[cH:29][cH:30][c:31]([CH3:40])[c:32]3[cH:33][cH:34][c:35]([O:38][CH3:39])[cH:36][c:37]23)[c:10]([S:13][CH2:14][C:15](=[O:16])[NH:17][c:18]2[c:19]([Cl:27])[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[n:11][n:12]1.[Na+:44].[OH:1][C:2]([CH:3]([Cl:4])[Cl:5])=[O:6]>>[c:8]1([Br:45])[n:9](-[c:28]2[cH:29][cH:30][c:31]([CH3:40])[c:32]3[cH:33][cH:34][c:35]([O:38][CH3:39])[cH:36][c:37]23)[c:10]([S:13][CH2:14][C:15](=[O:16])[NH:17][c:18]2[c:19]([Cl:27])[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[n:11][n:12]1