HRID1562581

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

结构：CC1(C)OB(c2ccc(NC(=O)Nc3ccon3)cc2)OC1(C)C

HCID59379995

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)Nc3ccon3)cc2)n1

HCID178431487

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-85e1c734e0934be39781d30a85e70abf
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

[CH3:49][CH2:50][OH:51].[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:48].[O:43]=[CH:44][N:45]([CH3:46])[CH3:47].[OH2:52].[o:19]1[n:20][c:21]([NH:24][C:25]([NH:26][c:27]2[cH:28][cH:29][c:30]([B:33]3[O:34][C:35]([CH3:36])([CH3:37])[C:38]([CH3:39])([CH3:40])[O:41]3)[cH:31][cH:32]2)=[O:42])[cH:22][cH:23]1>>[c:2]1(-[c:30]2[cH:29][cH:28][c:27]([NH:26][C:25]([NH:24][c:21]3[n:20][o:19][cH:23][cH:22]3)=[O:42])[cH:32][cH:31]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