HRID1125574

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8857

Ethyl acetate

C4H8O2

结构：CCOC(=O)C(=Cc1ccc(-n2cnc(C)c2)c(OC)c1)CCCCNCc1cccc(F)c1

HCID66960458

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C=C2CCCCN(Cc3cccc(F)c3)C2=O)ccc1-n1cnc(C)c1

HCID66961105

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-06fc3088863441858acedba0cb52ff83
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

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