查数据/反应详情

HRID2126564

反应详情

EQUATION

反应方程式

HRID 2126564 的结构方程式

REACTANTS

反应物

2

结构：COC(=O)C=O

Methyl oxoacetate

C3H4O3

结构：COC(=O)C=C(C)c1ccc(CC(C)NCC(O)c2csc(C(F)(F)F)n2)cc1

未命名化合物

PRODUCTS

生成物

1

结构：COC(=O)C=C(C)c1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2C(=O)OC)cc1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bb0bcdc6de8c4b0393c2b067361d188d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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

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