HRID87361

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

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

结构：NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

HCID59559629

未命名化合物

HCID66953327

未命名化合物

PRODUCTS

生成物

结构：O=C(CNC(=O)C1(F)C=CC(c2ccccc2)=C(F)C1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

HCID86634089

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-693e4b480729404e9643f561cadcbb6a
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

[CH3:37][CH2:38][N:39]=[C:40]=[N:41][CH2:42][CH2:43][CH2:44][N:45]([CH3:46])[CH3:47].[CH3:76][CH2:77][O:78][C:79](=[O:80])[CH3:81].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:48].[F:10][C:11]1=[C:12]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH:13]=[CH:14][C:15]([C:17](=[O:18])[OH:19])([F:20])[CH2:16]1.[NH2:49][CH2:50][C:51](=[O:52])[N:53]1[CH2:54][CH2:55][N:56]([C:59]([c:60]2[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]2)=[O:70])[CH2:57][CH2:58]1.[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:82].[OH:27][n:28]1[c:29]2[c:30]([cH:31][cH:32][cH:33][cH:34]2)[n:35][n:36]1>>[F:10][C:11]1=[C:12]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH:13]=[CH:14][C:15]([C:17](=[O:19])[NH:49][CH2:50][C:51](=[O:52])[N:53]2[CH2:54][CH2:55][N:56]([C:59]([c:60]3[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]3)=[O:70])[CH2:57][CH2:58]2)([F:20])[CH2:16]1