HRID1565536

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

2 次

结构：COc1nccnc1C(C)N1CCC(C(=O)Cc2ccccc2F)CC1

HCID22248424

未命名化合物

PRODUCTS

生成物

结构：CC(c1ncc[nH]c1=O)N1CCC(C(=O)Cc2ccccc2F)CC1

HCID10172196

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1493b4b6349c40a995748de7864a4733
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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