HRID1144499

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

HCID81531

Diisopropylethylamine

C8H19N

HCID18918608

未命名化合物

结构：COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C

HCID25252905

未命名化合物

PRODUCTS

生成物

结构：COc1cc(C(=O)NC2CCN(c3ccncc3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C

HCID44548452

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e2172ebfe7f74a46b7c3144a97afa656
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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