HRID2124533

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID2778181

2-Bromo-5-fluorobenzoic acid

C7H4BrFO2

结构：O=C(CC(=O)N1CCNCC1)Nc1ccc(-c2ccccc2)cc1

HCID57875812

未命名化合物

PRODUCTS

生成物

结构：O=C(CC(=O)N1CCN(C(=O)c2cc(F)ccc2Br)CC1)Nc1ccc(-c2ccccc2)cc1

HCID44230949

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-814d481bba7c49d9b8bf02705fb082d2
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

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