HRID309588

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID6344

Dichloromethane

CH2Cl2

HCID8071

未命名化合物

结构：COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1

HCID59627703

Benzeneacetic acid, 3-fluoro-4-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester

C10H8F4O5S

结构：Cc1nc(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc1C(N)=O

HCID59627710

未命名化合物

PRODUCTS

生成物

结构：COC(=O)Cc1ccc(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(F)c1

HCID59627677

[1,1′-Biphenyl]-4-acetic acid, 4′-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]-2-fluoro-, methyl ester

C22H20FN3O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9b94f74e5e5e40aeaa79138d79f84de5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:1][c:2]1[c:3]([C:24](=[O:25])[NH2:26])[n:4][c:5](-[c:9]2[cH:10][cH:11][c:12]([B:15]3[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]3)[cH:13][cH:14]2)[c:6]([CH3:8])[n:7]1.[CH3:58][O:59][CH2:60][CH2:61][O:62][CH3:63].[CH3:64][CH2:65][OH:66].[Cl:55][CH2:56][Cl:57].[F:27][c:28]1[cH:29][c:30]([CH2:42][C:43](=[O:44])[O:45][CH3:46])[cH:31][cH:32][c:33]1[O:34][S:35]([C:36]([F:37])([F:38])[F:39])(=[O:40])=[O:41].[K+:52].[K+:53].[K+:54].[OH2:67].[P:47]([O-:48])([O-:49])([O-:50])=[O:51]>>[CH3:1][c:2]1[c:3]([C:24](=[O:25])[NH2:26])[n:4][c:5](-[c:9]2[cH:10][cH:11][c:12](-[c:33]3[c:28]([F:27])[cH:29][c:30]([CH2:42][C:43](=[O:44])[O:45][CH3:46])[cH:31][cH:32]3)[cH:13][cH:14]2)[c:6]([CH3:8])[n:7]1