HRID1132859

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

HCID302888

2-Chloro-5-fluorobenzoic acid

C7H4ClFO2

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)ccc2Cl)CC1)c1ccc(-c2ccccc2)cc1

HCID59559646

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e95e495fd624e51a23d1ea5d9c7a47f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

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][c:17]([F:20])[cH:18][cH:19]1.[O:42]=[C:43]([CH2:44][NH:45][C:46](=[O:47])[c:48]1[cH:49][cH:50][c:51](-[c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)[cH:52][cH:53]1)[N:60]1[CH2:61][CH2:62][NH:63][CH2:64][CH2:65]1.[O:66]=[CH:67][N:68]([CH3:69])[CH3:70].[OH2:71].[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:63]2[CH2:62][CH2:61][N:60]([C:43](=[O:42])[CH2:44][NH:45][C:46](=[O:47])[c:48]3[cH:49][cH:50][c:51](-[c:54]4[cH:55][cH:56][cH:57][cH:58][cH:59]4)[cH:52][cH:53]3)[CH2:65][CH2:64]2)[cH:16][c:17]([F:20])[cH:18][cH:19]1