HRID104325

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID19660

Carbonate

CO3-2

HCID58015058

未命名化合物

结构：CC(C)N1CC(F)(F)C(=O)N(C)c2cnc(Cl)nc21

HCID86635900

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C

HCID44546891

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9af018ee9a234b55b84e5201573fdca1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH:59]([OH:60])([CH3:61])[CH3:62].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:56][CH2:57][Cl:58].[NH2:20][c:21]1[c:22]([O:36][CH3:37])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH2:28][CH2:29][CH2:30][N:31]([CH3:32])[CH3:33])[cH:34][cH:35]1.[Na+:50].[Na+:51].[O-:52][C:53](=[O:54])[O-:55].[OH2:38].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[c:2]1([NH:20][c:21]2[c:22]([O:36][CH3:37])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH2:28][CH2:29][CH2:30][N:31]([CH3:32])[CH3:33])[cH:34][cH:35]2)[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:16]([CH3:17])[CH3:18])[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]