查数据/反应详情

HRID1238061

反应详情

EQUATION

反应方程式

HRID 1238061 的结构方程式

REACTANTS

反应物

2

结构：C#CC(O)(C(C)C)C(C)C

3-Isopropyl-4-methyl-1-pentyn-3-ol

C9H16O

结构：O=C(NCCCc1cccc(Br)c1)C(F)(F)F

未命名化合物

PRODUCTS

生成物

1

结构：CC(C)C(O)(C#Cc1cccc(CCCNC(=O)C(F)(F)F)c1)C(C)C

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-15a8fa73e4e54a81bc7474a6d88cacd6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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

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