HRID1205950

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID43609562

未命名化合物

结构：CCCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Cl)ncc21

HCID86637506

未命名化合物

PRODUCTS

生成物

结构：CCCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCOCC4)cc3)ncc21

HCID58015067

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f5aa5b3833b847dbbce03e487feeb8f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:52][CH:53]([OH:54])[CH3:55].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:23]1)[N:7]([CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1)[CH2:8][C:9]([F:16])([F:17])[C:10](=[O:15])[N:11]2[CH2:12][CH2:13][CH3:14].[NH2:24][c:25]1[cH:26][cH:27][c:28]([C:29](=[O:30])[NH:31][CH:32]2[CH2:33][CH2:34][O:35][CH2:36][CH2:37]2)[cH:38][cH:39]1.[OH2:40].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1>>[c:2]1([NH:24][c:25]2[cH:26][cH:27][c:28]([C:29](=[O:30])[NH:31][CH:32]3[CH2:33][CH2:34][O:35][CH2:36][CH2:37]3)[cH:38][cH:39]2)[n:3][cH:4][c:5]2[c:6]([n:23]1)[N:7]([CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22]1)[CH2:8][C:9]([F:16])([F:17])[C:10](=[O:15])[N:11]2[CH2:12][CH2:13][CH3:14]