HRID212829

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

HCID14457741

未命名化合物

结构：CC(C)N(Cc1ccc(C(=O)N2CCNCC2)cc1)C(C)C

HCID22627952

未命名化合物

PRODUCTS

生成物

结构：CC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1)C(C)C

HCID22627992

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b459fad2a4e34b9fa3a090743c9aaeb9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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