HRID2130523

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11126821

2-Propynoic acid, 3-(4-fluorophenyl)-, methyl ester

C10H7FO2

结构：CC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc4[nH]ccc4c3)nc21

HCID66821083

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C=C(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)OC(C)(C)C)CCC4)ccc21

HCID66821020

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ca268a7180ef474d9581be1fc677fb0b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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