HRID91820

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID760

Glyoxylic acid

C2H2O3

HCID962

Water

H2O

HCID16782100

3-Amino-4-fluorobenzamide

C7H7FN2O

HCID59479435

B-(3-Ethyl-4-fluorophenyl)boronic acid

C8H10BFO2

结构：COc1ccc(C(Nc2cccc(C(N)=O)c2)C(=O)O)cc1OC

HCID59838034

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(C(Nc2cc(C(N)=O)ccc2F)C(=O)O)ccc1F

HCID59479458

α-[[5-(Aminocarbonyl)-2-fluorophenyl]amino]-3-ethyl-4-fluorobenzeneacetic acid

C17H16F2N2O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aa12d3368e404d538c3bd951fcdd1309
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

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