HRID1118223

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID280

Carbon dioxide

CO2

HCID8028

Tetrahydrofuran

C4H8O

HCID23381

Benzonitrile, m-bromo-

C7H4BrN

结构：CC(C)(C)n1nc(C2CC(=O)C2)cc1NC(=O)C(F)(F)F

HCID57525638

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：CC(C)(C)n1nc(C2CC(O)(c3cccc(C#N)c3)C2)cc1NC(=O)C(F)(F)F

HCID57525639

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cf3ea06f0da54569ba3d217ec585232c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][cH:9]1.[C:14](=[O:15])=[O:16].[C:22]([CH3:23])([CH3:24])([CH3:25])[n:26]1[n:27][c:28]([CH:38]2[CH2:39][C:40](=[O:42])[CH2:41]2)[cH:29][c:30]1[NH:31][C:32]([C:33]([F:34])([F:35])[F:36])=[O:37].[CH2:43]1[O:44][CH2:45][CH2:46][CH2:47]1.[CH3:10][C:11](=[O:12])[CH3:13].[CH3:17][CH2:18][CH2:19][CH2:20][Li:21]>>[c:2]1([C:40]2([OH:42])[CH2:39][CH:38]([c:28]3[n:27][n:26]([C:22]([CH3:23])([CH3:24])[CH3:25])[c:30]([NH:31][C:32]([C:33]([F:34])([F:35])[F:36])=[O:37])[cH:29]3)[CH2:41]2)[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][cH:9]1