HRID209744

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID7972

4-Methylmorpholine

C5H11NO

HCID8028

Tetrahydrofuran

C4H8O

HCID62365

Isobutyl chloroformate

C5H9ClO2

结构：CC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)F)COC1

HCID66665663

未命名化合物

HCID66665846

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c(C2(C(F)F)COCC(NC(=O)OC(C)(C)C)=N2)c1

HCID66665272

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5285be3e4f4c42b3b24fd6561d00d9a1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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