HRID1121110

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID223261

2-Chloro-4,6-dimethylnicotinonitrile

C8H7ClN2

HCID57832989

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C)c(C#N)c(N2CC(NC(=O)c3cnc(-c4cccc(F)c4)nc3)C2)n1

HCID67006553

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a77a04f309b5432bb3c63e55fdcdfe01
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

[CH2:32]([OH:33])[CH2:34][CH2:35][CH3:36].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH3:43].[Cl:21][c:22]1[c:23]([C:24]#[N:25])[c:26]([CH3:31])[cH:27][c:28]([CH3:30])[n:29]1.[NH:1]1[CH2:2][CH:3]([NH:5][C:6](=[O:7])[c:8]2[cH:9][n:10][c:11](-[c:14]3[cH:15][c:16]([F:20])[cH:17][cH:18][cH:19]3)[n:12][cH:13]2)[CH2:4]1.[OH2:37]>>[N:1]1([c:22]2[c:23]([C:24]#[N:25])[c:26]([CH3:31])[cH:27][c:28]([CH3:30])[n:29]2)[CH2:2][CH:3]([NH:5][C:6](=[O:7])[c:8]2[cH:9][n:10][c:11](-[c:14]3[cH:15][c:16]([F:20])[cH:17][cH:18][cH:19]3)[n:12][cH:13]2)[CH2:4]1