HRID1574921

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID312

Chloride

Cl-

3 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID104727

Aluminum Cation

Al+3

结构：COc1cccc(-c2c(C)c(C#N)c3nc(C(C)(C)C)oc3c2N2CCC(N(C)C)C2)c1

HCID77526467

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2cccc(O)c2)c(N2CCC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N

HCID68999509

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f85980c02e30469b884ba4b79d2898c9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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