HRID2343784

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID18374

1,4-Diaminocyclohexane

C6H14N2

HCID81531

Diisopropylethylamine

C8H19N

结构：CCNc1cc(Cl)nn2c(C(=O)Nc3ccncc3F)cnc12

HCID59624729

未命名化合物

PRODUCTS

生成物

结构：CCNc1cc(NC2CCC(N)CC2)nn2c(C(=O)Nc3ccncc3F)cnc12

HCID59624510

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5bbff9d1fd0a40eb80f6f0c54eddd287
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:46][N:47]1[CH2:48][CH2:49][CH2:50][C:51]1=[O:52].[CH:24]1([NH2:31])[CH2:25][CH2:26][CH:27]([NH2:30])[CH2:28][CH2:29]1.[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40].[Cl:1][c:2]1[cH:3][c:4]([NH:21][CH2:22][CH3:23])[c:5]2[n:6]([n:7]1)[c:8]([C:11](=[O:12])[NH:13][c:14]1[c:15]([F:20])[cH:16][n:17][cH:18][cH:19]1)[cH:9][n:10]2.[Na+:45].[O-:41][C:42]([OH:43])=[O:44].[OH2:53]>>[c:2]1([NH:31][CH:24]2[CH2:25][CH2:26][CH:27]([NH2:30])[CH2:28][CH2:29]2)[cH:3][c:4]([NH:21][CH2:22][CH3:23])[c:5]2[n:6]([n:7]1)[c:8]([C:11](=[O:12])[NH:13][c:14]1[c:15]([F:20])[cH:16][n:17][cH:18][cH:19]1)[cH:9][n:10]2