查数据/反应详情

HRID1228324

反应详情

EQUATION

反应方程式

HRID 1228324 的结构方程式

REACTANTS

反应物

2

结构：Cc1ccc(S(=O)(=O)OCCF)cc1

2-fluoroethyl 4-methylbenzenesulfonate

C9H11FO3S

结构：CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O

STK367969

C16H20N2O4

PRODUCTS

生成物

1

结构：CC(C)(C)OC(=O)NC(Cc1cn(CCF)c2ccccc12)C(=O)O

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fa0dda5bf7a443de865c37591c138781
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][c:11]1[cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12)[C:20](=[O:21])[OH:22].[CH3:23][c:24]1[cH:25][cH:26][c:27]([S:28]([O:29][CH2:34][CH2:35][F:36])(=[O:30])=[O:31])[cH:32][cH:33]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][c:11]1[cH:12][n:13]([CH2:34][CH2:35][F:36])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12)[C:20](=[O:21])[OH:22]

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