HRID2326070

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

HCID12640220

未命名化合物

结构：NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1

HCID59559598

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1ccc(Nc2ccccc2)cn1

HCID59559645

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e811e52f77594b4fbf6b542f72fbad5e
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

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