查数据/反应详情

HRID1570318

反应详情

EQUATION

反应方程式

HRID 1570318 的结构方程式

REACTANTS

反应物

2

结构：CCO

Ethanol

C2H6O

结构：CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)c2c(ccnc2OC(C)C)N1

未命名化合物

PRODUCTS

生成物

1

结构：CC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)c2c(ccnc2OC(C)C)N1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f1f65c5cbf3a443fa0a250b551be14d2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[C:11]1=[C:12]([CH3:35])[NH:13][c:14]2[cH:15][cH:16][n:17][c:18]([O:31][CH:32]([CH3:33])[CH3:34])[c:19]2[CH:20]1[c:21]1[c:22]([C:27]([F:28])([F:29])[F:30])[cH:23][cH:24][cH:25][cH:26]1.[CH3:36][CH2:37][OH:38]>>[O:8]=[C:9]([OH:10])[C:11]1=[C:12]([CH3:35])[NH:13][c:14]2[cH:15][cH:16][n:17][c:18]([O:31][CH:32]([CH3:33])[CH3:34])[c:19]2[CH:20]1[c:21]1[c:22]([C:27]([F:28])([F:29])[F:30])[cH:23][cH:24][cH:25][cH:26]1

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