HRID162321

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9966

4-(Trifluoromethyl)benzoic acid

C8H5F3O2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

结构：O=C(NCC(=O)N1CCNCC1)c1ccc(-c2ccccc2)cc1

HCID57855677

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccccc2)cc1

HCID55586253

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ac6cd6bcd2d44855930af1fb637ca7ee
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:33][CH2:34][N:35]=[C:36]=[N:37][CH2:38][CH2:39][CH2:40][N:41]([CH3:42])[CH3:43].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:44].[F:10][C:11]([c:12]1[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20]1)([F:21])[F:22].[O:45]=[C:46]([CH2:47][NH:48][C:49](=[O:50])[c:51]1[cH:52][cH:53][c:54](-[c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[cH:55][cH:56]1)[N:63]1[CH2:64][CH2:65][NH:66][CH2:67][CH2:68]1.[O:69]=[CH:70][N:71]([CH3:72])[CH3:73].[OH2:74].[OH:23][n:24]1[c:25]2[c:26]([cH:27][cH:28][cH:29][cH:30]2)[n:31][n:32]1>>[F:10][C:11]([c:12]1[cH:13][cH:14][c:15]([C:16](=[O:18])[N:66]2[CH2:65][CH2:64][N:63]([C:46](=[O:45])[CH2:47][NH:48][C:49](=[O:50])[c:51]3[cH:52][cH:53][c:54](-[c:57]4[cH:58][cH:59][cH:60][cH:61][cH:62]4)[cH:55][cH:56]3)[CH2:68][CH2:67]2)[cH:19][cH:20]1)([F:21])[F:22]