HRID148792

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6925

2-Methylbenzenesulfonic acid

C7H8O3S

HCID428214

4-amino-N-[2-(dimethylamino)ethyl]benzamide

C11H17N3O

结构：CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Cl)ncc21

HCID86637503

未命名化合物

PRODUCTS

生成物

结构：CN(C)CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCC2)CC(F)(F)C(=O)N3C)cc1

HCID44547358

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-265d44310f3f4b2bb3dbcde53619aaaa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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