查数据/反应详情

HRID313234

反应详情

EQUATION

反应方程式

HRID 313234 的结构方程式

REACTANTS

反应物

2

结构：O=C(O)c1cccs1

2-Thiophenecarboxylic acid

C5H4O2S

结构：CCNCC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F

未命名化合物

PRODUCTS

生成物

1

结构：CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1cccs1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-14e27113010746d697fc80f5aba4847f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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

AIchem 开放数据计划：mail@huagongshe.com