HRID1139563

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

HCID58015042

未命名化合物

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：COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CCC1)CC(F)(F)C(=O)N2C

HCID44547203

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-12cd1abcd082403e961984e77f42e55d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH:50]([OH:51])([CH3:52])[CH3:53].[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[c:35]([O:48][CH3:49])[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[c:35]([O:48][CH3:49])[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]