HRID2338491

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)(C)OC(=O)NCc1cccc([N+](=O)[O-])c1

HCID22620025

未命名化合物

结构：Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1

HCID53486828

2,4-Dichloro-7-(4-methylbenzene-1-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

C13H9Cl2N3O2S

PRODUCTS

生成物

结构：Cc1ccc(S(=O)(=O)n2ccc3c(Nc4cccc(CNC(=O)OC(C)(C)C)c4)nc(Cl)nc32)cc1

HCID57990287

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-44f844ffca094ec6a062817903adbca6
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

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