HRID153758

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID31374

Dimethylacetamide

C4H9NO

结构：Nc1cc(Nc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F

HCID86646062

未命名化合物

HCID86646065

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl

HCID25206349

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-21fbe6ea08f644b2addb7e4aad3a95bd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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