HRID678916

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID11736503

3-Methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]aniline

C13H20N2O2

HCID12897099

4-(4-Chlorophenyl)-1H-pyrrole-2-carboxylic acid

C11H8ClNO2

PRODUCTS

生成物

结构：COc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)ccc1OCCN1CCCC1

HCID67215584

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-defe97b781bf4f429cadea2661b27cc0
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

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