查数据/反应详情

HRID2312638

反应详情

EQUATION

反应方程式

HRID 2312638 的结构方程式

REACTANTS

反应物

2

结构：CC(C)c1cccc(C(C)C)c1N=C=O

2,6-Diisopropylphenyl isocyanate

C13H17NO

结构：Cc1csc(CNc2ccc(C(C)C)cc2)c1

未命名化合物

PRODUCTS

生成物

1

结构：Cc1csc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccc(C(C)C)cc2)c1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-485c7c611de44053b82e6829642fe9bd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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

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