HRID693441

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID88631

Benzoic acid, 4-butyl-

C11H14O2

结构：NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1

HCID22261479

未命名化合物

PRODUCTS

生成物

结构：CCCCc1ccc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(O)c2ccc(F)cc2)cc1

HCID22261745

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-53998b14536247a7b2aedc20f70b1111
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:43](=[O:44])([O-:45])[OH:46].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1.[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[CH3:60][N:61]([CH3:62])[CH:63]=[O:64].[Cl:14][C:15]([C:16]([Cl:17])=[O:18])=[O:19].[ClH:20].[F:21][c:22]1[cH:23][cH:24][c:25]([CH:28]([CH:29]([CH2:30][c:31]2[cH:32][cH:33][c:34]([C:37]([F:38])([F:39])[F:40])[cH:35][cH:36]2)[NH2:41])[OH:42])[cH:26][cH:27]1.[Na+:47].[O:48]1[CH2:49][CH2:50][CH2:51][CH2:52]1.[OH2:59]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:11])[NH:41][CH:29]([CH:28]([c:25]2[cH:24][cH:23][c:22]([F:21])[cH:27][cH:26]2)[OH:42])[CH2:30][c:31]2[cH:32][cH:33][c:34]([C:37]([F:38])([F:39])[F:40])[cH:35][cH:36]2)[cH:12][cH:13]1