查数据/反应详情

HRID103456

反应详情

EQUATION

反应方程式

HRID 103456 的结构方程式

REACTANTS

反应物

3

结构：CCO

Ethanol

C2H6O

结构：NNC(N)=S

Thiosemicarbazide

CH5N3S

结构：CSC1=NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1

未命名化合物

PRODUCTS

生成物

1

结构：CC(C)(C)c1cc(C=C2SC(=NNC(N)=S)NC2=O)cc(C(C)(C)C)c1O

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39b2c3f500ab44829a1c205cbcc61e8e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([CH:16]=[C:17]2[C:18](=[O:24])[N:19]=[C:20]([S:22][CH3:23])[S:21]2)[cH:8][c:9]([C:12]([CH3:13])([CH3:14])[CH3:15])[c:10]1[OH:11].[CH3:30][CH2:31][OH:32].[NH2:25][NH:26][C:27](=[S:28])[NH2:29]>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([CH:16]=[C:17]2[C:18](=[O:24])[NH:19][C:20](=[N:25][NH:26][C:27](=[S:28])[NH2:29])[S:21]2)[cH:8][c:9]([C:12]([CH3:13])([CH3:14])[CH3:15])[c:10]1[OH:11]

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