HRID205674

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3254286

4-amino-3-(trifluoromethyl)benzoic acid

C8H6F3NO2

结构：CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)NC1CC(=O)OC1OCCc1ccccc1

HCID22977512

未命名化合物

结构：CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC1CC(=O)OC1OCc1ccccc1

HCID22977790

未命名化合物

PRODUCTS

生成物

结构：CC(NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)NC1CC(=O)OC1OCc1ccccc1

HCID22977513

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fc238d01ffc340819ae434f6aeb5f95b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:3])([CH3:4])([O:5][C:6](=[O:2])[NH:7][CH:8]([C:9](=[O:10])[N:11]1[CH:12]([C:16]([NH:17][CH:18]2[CH:19]([O:24][CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[O:20][C:21](=[O:23])[CH2:22]2)=[O:32])[CH2:13][CH2:14][CH2:15]1)[CH3:33])[CH3:34].[NH2:35][c:36]1[c:37]([C:45]([F:46])([F:47])[F:48])[cH:38][c:39]([C:40]([OH:41])=[O:42])[cH:43][cH:44]1.[O:49]=[C:50]1[O:51][CH:52]([O:53][CH2:54][CH2:55][c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)[CH:62]([NH:63][C:64]([CH:65]2[CH2:66][CH2:67][CH2:68][N:69]2[C:70](=[O:71])[CH:72]([NH:73][C:74](=[O:75])[c:76]2[cH:77][cH:78][c:79]([NH2:80])[c:81]([Cl:82])[cH:83]2)[CH3:84])=[O:85])[CH2:86]1>>[O:5]=[C:6]([NH:7][CH:8]([C:9](=[O:10])[N:11]1[CH:12]([C:16]([NH:17][CH:18]2[CH:19]([O:24][CH2:25][c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[O:20][C:21](=[O:23])[CH2:22]2)=[O:32])[CH2:13][CH2:14][CH2:15]1)[CH3:33])[c:39]1[cH:38][c:37]([C:45]([F:46])([F:47])[F:48])[c:36]([NH2:35])[cH:44][cH:43]1