HRID1564140

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

结构：Cn1cc(CNC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1

HCID59380014

未命名化合物

HCID178431489

未命名化合物

PRODUCTS

生成物

结构：CC1COCCN1c1cc(C(C)(C)O)nc(-c2ccc(NC(=O)NCc3cnn(C)c3)cc2)n1

HCID178431488

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b786983b27ec417c8cab6886d6bdb7f9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:19][n:20]1[n:21][cH:22][c:23]([CH2:25][NH:26][C:27]([NH:28][c:29]2[cH:30][cH:31][c:32]([B:35]3[O:36][C:37]([CH3:38])([CH3:39])[C:40]([CH3:41])([CH3:42])[O:43]3)[cH:33][cH:34]2)=[O:44])[cH:24]1.[CH3:57][CH2:58][OH:59].[Cl:1][c:2]1[n:3][c:4]([N:12]2[CH:13]([CH3:18])[CH2:14][O:15][CH2:16][CH2:17]2)[cH:5][c:6]([C:8]([CH3:9])([CH3:10])[OH:11])[n:7]1.[ClH:51].[Na+:45].[Na+:46].[O-:47][C:48](=[O:49])[O-:50].[O:52]=[CH:53][N:54]([CH3:55])[CH3:56].[OH2:60]>>[c:2]1(-[c:32]2[cH:31][cH:30][c:29]([NH:28][C:27]([NH:26][CH2:25][c:23]3[cH:22][n:21][n:20]([CH3:19])[cH:24]3)=[O:44])[cH:34][cH:33]2)[n:3][c:4]([N:12]2[CH:13]([CH3:18])[CH2:14][O:15][CH2:16][CH2:17]2)[cH:5][c:6]([C:8]([CH3:9])([CH3:10])[OH:11])[n:7]1