HRID2342107

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID2758352

4,4-difluoropiperidine

C5H9F2N

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(NC(=O)CCl)sc2n1

HCID86646091

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(NC(=O)CN3CCC(F)(F)CC3)sc2n1

HCID59506979

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8f7823dd173847d899466bb0f06c0e48
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

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