HRID1140250

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

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

HCID10012249

3-bromo-2-pentanone

C5H9BrO

PRODUCTS

生成物

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

HCID18427435

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-76c994b3f50c4e4d8c6504db7a4a9c24
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

[Br:27][CH:28]([C:29]([CH3:30])=[O:31])[CH2:32][CH3:33].[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.[CH3:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[K+:34].[K+:35].[O-:36][C:37]([O-:38])=[O:39].[O:41]=[CH:42][N:43]([CH3:44])[CH3:45].[OH2:40]>>[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]([CH3:30])=[O:31])[CH2:32][CH3:33])[n:24][cH:25]4)[cH:19][cH:20]3)[CH2:13][CH2:14]2)[cH:7][cH:8]1