HRID1224593

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID204484

Propylphosphonic acid

C3H9O3P

HCID46838908

4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C13H18F3N3

HCID57455176

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(Cc2ccc(NC(=O)c3cncc4cc(Oc5cc(Cl)ncn5)ccc34)cc2C(F)(F)F)CC1

HCID86625279

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bdda2dd552664dafae39ed07da1bc791
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

[CH2:48]([P:49]([OH:50])([OH:51])=[O:52])[CH2:53][CH3:54].[CH3:22][N:23]1[CH2:24][CH2:25][N:26]([CH2:29][c:30]2[c:31]([C:37]([F:38])([F:39])[F:40])[cH:32][c:33]([NH2:36])[cH:34][cH:35]2)[CH2:27][CH2:28]1.[CH3:41][CH2:42][N:43]([CH2:44][CH3:45])[CH2:46][CH3:47].[Cl:1][c:2]1[cH:3][c:4]([O:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([C:19](=[O:20])[OH:21])[cH:14][n:15][cH:16][c:17]3[cH:18]2)[n:5][cH:6][n:7]1.[Na+:59].[O-:55][C:56]([OH:57])=[O:58].[O:60]=[CH:61][N:62]([CH3:63])[CH3:64]>>[Cl:1][c:2]1[cH:3][c:4]([O:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([C:19](=[O:21])[NH:36][c:33]4[cH:32][c:31]([C:37]([F:38])([F:39])[F:40])[c:30]([CH2:29][N:26]5[CH2:25][CH2:24][N:23]([CH3:22])[CH2:28][CH2:27]5)[cH:35][cH:34]4)[cH:14][n:15][cH:16][c:17]3[cH:18]2)[n:5][cH:6][n:7]1