HRID1132668

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID78829

Butanedioic acid, 1-butyl ester

C8H14O4

HCID81531

Diisopropylethylamine

C8H19N

HCID181649

3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-

C5H4N4O

结构：NC(CC(=O)OCc1ccccc1)Cc1ccc(-c2cccc(Cl)c2)cc1

HCID72337067

未命名化合物

PRODUCTS

生成物

结构：CCCCOC(=O)CCC(=O)NC(CC(=O)OCc1ccccc1)Cc1ccc(-c2cccc(Cl)c2)cc1

HCID178451067

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a1636ae675fc4e058c19aa8c7c2dee65
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:29]([CH2:30][CH2:31][CH3:32])[O:33][C:34]([CH2:35][CH2:36][C:37](=[O:38])[OH:39])=[O:40].[CH:41]([N:42]([CH2:43][CH3:44])[CH:45]([CH3:46])[CH3:47])([CH3:48])[CH3:49].[ClH:1].[NH2:2][CH:3]([CH2:4][C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH2:15][c:16]1[cH:17][cH:18][c:19](-[c:22]2[cH:23][c:24]([Cl:28])[cH:25][cH:26][cH:27]2)[cH:20][cH:21]1.[O:60]=[CH:61][N:62]([CH3:63])[CH3:64].[OH2:65].[OH:50][n:51]1[c:52]2[n:53][cH:54][cH:55][cH:56][c:57]2[n:58][n:59]1>>[NH:2]([CH:3]([CH2:4][C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH2:15][c:16]1[cH:17][cH:18][c:19](-[c:22]2[cH:23][c:24]([Cl:28])[cH:25][cH:26][cH:27]2)[cH:20][cH:21]1)[C:37]([CH2:36][CH2:35][C:34]([O:33][CH2:29][CH2:30][CH2:31][CH3:32])=[O:40])=[O:38]