HRID2347756

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

HCID11458301

4-(Pyrazin-2-yl)benzoic acid

C11H8N2O2

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

HCID59559629

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cnccn2)cc1

HCID59559573

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-72d827cb65514984952426b88285ee91
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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