HRID1208012

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID7408

(1-Aminoethyl)benzene

C8H11N

结构：C=CCOC(=O)N1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccnc(F)c2)CC1

HCID21922685

未命名化合物

PRODUCTS

生成物

结构：C=CCOC(=O)N1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccnc(NC(C)c3ccccc3)c2)CC1

HCID21922668

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c59056e10d40418998025ac5ac4a72ac
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH2:1]([CH:2]=[CH2:3])[O:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][C:10]([c:13]2[c:14](-[c:25]3[cH:26][c:27]([F:31])[n:28][cH:29][cH:30]3)[c:15](-[c:18]3[cH:19][cH:20][c:21]([F:24])[cH:22][cH:23]3)[nH:16][cH:17]2)=[CH:11][CH2:12]1.[ClH:41].[Na+:42].[OH:43][C:44](=[O:45])[O-:46].[c:32]1([CH:38]([CH3:39])[NH2:40])[cH:33][cH:34][cH:35][cH:36][cH:37]1>>[CH2:1]([CH:2]=[CH2:3])[O:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][C:10]([c:13]2[c:14](-[c:25]3[cH:26][c:27]([NH:40][CH:38]([c:32]4[cH:33][cH:34][cH:35][cH:36][cH:37]4)[CH3:39])[n:28][cH:29][cH:30]3)[c:15](-[c:18]3[cH:19][cH:20][c:21]([F:24])[cH:22][cH:23]3)[nH:16][cH:17]2)=[CH:11][CH2:12]1