HRID2158283

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

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID16733784

(Piperazin-1-yl)[2-(trifluoromethyl)phenyl]methanone

C12H13F3N2O

结构：CC(C)(NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)O

HCID57855664

未命名化合物

PRODUCTS

生成物

结构：CC(C)(NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

HCID59559607

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f09a3aa7b1b248de94824f6935439586
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

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