HRID89525

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID3776

Isopropanol

C3H8O

HCID8030

Thiophene

C4H4S

HCID91805

1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile

C13H12FNO

HCID56628911

未命名化合物

HCID178418361

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1F

HCID13094243

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-184a26a63e824269bf580605332da66b
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

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