HRID666507

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6422

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID58752226

Methyl α-chloro-4-fluoro-β-oxobenzenepropanoate

C10H8ClFO3

结构：COc1cc(C=C(CCCCl)C(=O)O)ccc1-n1cnc(C)c1

HCID66839644

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(OC(=O)C(=Cc1ccc(-n2cnc(C)c2)c(OC)c1)CCCCl)C(=O)c1ccc(F)cc1

HCID67067421

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6dfdc0054541430a96024e18a2e04bfc
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:53](=[O:54])([OH:55])[O-:56].[CH3:46][CH2:47][O:48][C:49](=[O:50])[CH3:51].[Cl:31][CH:32]([C:33](=[O:34])[O:35][CH3:36])[C:37](=[O:38])[c:39]1[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]1.[Cl:8][CH2:9][CH2:10][CH2:11][C:12]([C:13](=[O:14])[OH:15])=[CH:16][c:17]1[cH:18][c:19]([O:29][CH3:30])[c:20](-[n:23]2[cH:24][n:25][c:26]([CH3:28])[cH:27]2)[cH:21][cH:22]1.[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[Na+:57].[O:58]=[CH:59][N:60]([CH3:61])[CH3:62].[OH2:52]>>[Cl:8][CH2:9][CH2:10][CH2:11][C:12]([C:13](=[O:14])[O:15][CH:32]([C:33](=[O:34])[O:35][CH3:36])[C:37](=[O:38])[c:39]1[cH:40][cH:41][c:42]([F:45])[cH:43][cH:44]1)=[CH:16][c:17]1[cH:18][c:19]([O:29][CH3:30])[c:20](-[n:23]2[cH:24][n:25][c:26]([CH3:28])[cH:27]2)[cH:21][cH:22]1