HRID1561981

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID260

Hydrogen Bromide

BrH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

结构：CCC(CC)CC1CC(c2onc(C(CC(=O)Nc3ccc(C)cc3Cl)CC(=O)OC(C)(C)C)c2C2CC2)C1

HCID86675054

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)CC1CC(c2onc(C(CC(=O)O)CC(=O)Nc3ccc(C)cc3Cl)c2C2CC2)C1

HCID71114695

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a1c300814a9b4554b06bc32ff8c8d701
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

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