HRID169067

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID784

Hydrogen peroxide

H2O2

HCID887

Methanol

CH4O

HCID962

Water

H2O

结构：CSc1nc2c(C#N)c(N3CCCC(NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C

HCID178503355

未命名化合物

PRODUCTS

生成物

结构：Cn1c(S(C)(=O)=O)nc2c(C#N)c(N3CCCC(NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O

HCID178481656

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ea1741e29720495e91a63a3b71a5eeb4
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

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