HRID302899

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

HCID75259

2-Chloro-4-fluorobenzoic acid

C7H4ClFO2

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(F)cc2Cl)CC1)c1ccc(-c2ccccc2)cc1

HCID56240153

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b05dc26261c948b4bc290e04c24e4e95
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

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