查数据/反应详情

HRID314439

反应详情

EQUATION

反应方程式

HRID 314439 的结构方程式

REACTANTS

反应物

3

结构：Cl

Hydrochloric Acid

ClH

结构：CCN=C=O

Ethyl isocyanate

C3H5NO

结构：FC(F)(F)c1cc(COC2CCNCC2c2ccccc2)cc(C(F)(F)F)c1

未命名化合物

PRODUCTS

生成物

1

结构：CCNC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cf421190eb4e4b7ea3c4de0778e79452
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

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

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