HRID90221

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID24247

Perchloric acid

HClO4

结构：CC(C)(C)CC1NC(C(=O)Nc2ccn(CC(C)(C)OCC3CO3)n2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID75096359

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)CC1NC(C(=O)Nc2ccn(CC(C)(C)OCC(O)CO)n2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID72243927

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3e0a315dd3324f5192cf798c6c0c7db2
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

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