HRID2346757

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID8501

4-Chlorobenzoyl chloride

C7H4Cl2O

结构：CC(C)(C)OC(=O)N1CCC(N)C(c2ccc(Cl)c(Cl)c2)C1

HCID68871577

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)c(Cl)c2)C1

HCID70999245

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7e4874d0b581483c8842ab4c5344aada
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

[CH3:34][CH2:35][N:36]([CH2:37][CH3:38])[CH2:39][CH3:40].[CH3:52][C:53]#[N:54].[Cl:41][C:42](=[O:43])[c:44]1[cH:45][cH:46][c:47]([Cl:48])[cH:49][cH:50]1.[NH2:12][CH:13]1[CH:14]([c:26]2[cH:27][c:28]([Cl:33])[c:29]([Cl:32])[cH:30][cH:31]2)[CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]1.[OH2:51].[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([OH:7])(=[O:8])=[O:9])[cH:10][cH:11]1>>[NH:12]([CH:13]1[CH:14]([c:26]2[cH:27][c:28]([Cl:33])[c:29]([Cl:32])[cH:30][cH:31]2)[CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]1)[C:42](=[O:43])[c:44]1[cH:45][cH:46][c:47]([Cl:48])[cH:49][cH:50]1