HRID1224878

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID6367

Acetyl chloride

C2H3ClO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(Oc3ccc4nc(N)sc4c3)c2)c1Cl

HCID86655406

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1nc2ccc(Oc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4Cl)ccc3F)cc2s1

HCID25196226

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-38829a0566fc4cc4a4e42213a2e96576
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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