HRID686571

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID19660

Carbonate

CO3-2

HCID79039

Butanoic acid, 2-bromo-, ethyl ester

C6H11BrO2

结构：COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1

HCID4246597

2,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-one

C19H21N5O2

PRODUCTS

生成物

结构：CCOC(=O)C(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O

HCID86758049

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c492b88d70554bbf8afbf22f9ed3074a
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

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