HRID2323361

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7251

4-Chloro-2-methylaniline

C7H8ClN

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：COC(=O)CCC(CC(=O)[O-])c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1

HCID86675045

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCC(CC(=O)Nc1ccc(Cl)cc1C)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1

HCID71114755

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3c6ece2b86da46378fe4fed657479442
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

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