HRID2131271

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID81531

Diisopropylethylamine

C8H19N

结构：Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1

HCID58204394

2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanoic acid

C24H27N7O3

PRODUCTS

生成物

结构：Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1

HCID51001932

Taselisib

C24H28N8O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f4da543ec5cd4c0d827aa162b022bba5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:46](=[O:47])([OH:48])[O-:49].[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][c:6]([CH3:34])[n:7][c:8]1-[c:9]1[n:10][c:11]2[n:12]([cH:33]1)[CH2:13][CH2:14][O:15][c:16]1[c:17]-2[cH:18][cH:19][c:20](-[c:22]2[cH:23][n:24][n:25]([C:27]([C:28](=[O:29])[OH:30])([CH3:31])[CH3:32])[cH:26]2)[cH:21]1.[CH:37]([N:40]([CH2:38][CH3:39])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl-:35].[NH4+:36].[Na+:50].[O:51]=[CH:52][N:53]([CH3:54])[CH3:55]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][c:6]([CH3:34])[n:7][c:8]1-[c:9]1[n:10][c:11]2[n:12]([cH:33]1)[CH2:13][CH2:14][O:15][c:16]1[c:17]-2[cH:18][cH:19][c:20](-[c:22]2[cH:23][n:24][n:25]([C:27]([C:28](=[O:29])[NH2:40])([CH3:31])[CH3:32])[cH:26]2)[cH:21]1