HRID692473

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)OC(C)(C)C

HCID178466655

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O

HCID4547

2-Ethoxy-4-[2-({3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid

C27H36N2O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-83f61a01a8584a988e70c615da7bb881
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:1]([CH3:2])[O:3][c:4]1[c:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][c:15]([CH2:17][C:18](=[O:19])[NH:20][CH:21]([CH2:22][CH:23]([CH3:24])[CH3:25])[c:26]2[c:27]([N:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:28][cH:29][cH:30][cH:31]2)[cH:16]1.[OH2:38].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1.[cH:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[CH2:1]([CH3:2])[O:3][c:4]1[c:5]([C:6](=[O:7])[OH:8])[cH:13][cH:14][c:15]([CH2:17][C:18](=[O:19])[NH:20][CH:21]([CH2:22][CH:23]([CH3:24])[CH3:25])[c:26]2[c:27]([N:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:28][cH:29][cH:30][cH:31]2)[cH:16]1