HRID2128283

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID688123

2-Fluoro-6-(trifluoromethyl)benzoic acid

C8H4F4O2

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)c2c(F)cccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1

HCID59559608

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27e45ae510174288b868bf6934c4f97f
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

[CH3:34][CH2:35][N:36]=[C:37]=[N:38][CH2:39][CH2:40][CH2:41][N:42]([CH3:43])[CH3:44].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[F:10][c:11]1[c:12]([C:13](=[O:14])[OH:15])[c:16]([C:20]([F:21])([F:22])[F:23])[cH:17][cH:18][cH:19]1.[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:24][n:25]1[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[n:32][n:33]1>>[F:10][c:11]1[c:12]([C:13](=[O:15])[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)[c:16]([C:20]([F:21])([F:22])[F:23])[cH:17][cH:18][cH:19]1