HRID100053

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

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID853154

3,4,5-Trifluorobenzoic acid

C7H3F3O2

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)c2cc(F)c(F)c(F)c2)CC1)c1ccc(-c2ccccc2)cc1

HCID57855644

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cecb19a03f3d4658a698dd6d7766f5ef
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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