HRID301737

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

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID419889

Ethyl 3-aminopropanoate

C5H11NO2

结构：Cc1oc(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)O)nc1)C1CCCCC1

HCID68512332

未命名化合物

HCID178418300

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCNC(=O)c1ccc(NC(c2cc(-c3ccc(F)cc3)oc2C)C2CCCCC2)cn1

HCID68511698

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-229cd562081b4d7d9deba21d0716dd9f
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

[CH2:41]([N:42]=[C:43]=[N:44][CH2:45][CH2:46][CH2:47][N:48]([CH3:49])[CH3:50])[CH3:51].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[CH3:69][N:70]([CH3:71])[CH:72]=[O:73].[CH3:74][CH2:75][N:76]([CH2:77][CH3:78])[CH2:79][CH3:80].[CH:1]1([CH:7]([c:8]2[c:9]([CH3:20])[o:10][c:11](-[c:13]3[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]3)[cH:12]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:28](=[O:29])[OH:30])[n:26][cH:27]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[ClH:31].[ClH:40].[NH2:32][CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39].[OH2:52].[OH:53][c:54]1[c:55]2[n:56][n:57][nH:58][c:59]2[cH:60][cH:61][cH:62]1>>[CH:1]1([CH:7]([c:8]2[c:9]([CH3:20])[o:10][c:11](-[c:13]3[cH:14][cH:15][c:16]([F:19])[cH:17][cH:18]3)[cH:12]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:28](=[O:29])[NH:32][CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39])[n:26][cH:27]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1