HRID2329484

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID14281430

1,3-Oxazole-4-carboxylic acid

C4H3NO3

结构：CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(N)nn4c3)c2)c1

HCID68990682

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)c5cocn5)nn4c3)c2)c1

HCID57749182

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-345b05affd304389a4a7aba5194f379a
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

[C:46](=[O:47])([O-:48])[OH:49].[CH3:62][N:63]([CH3:64])[CH:65]=[O:66].[Cl:9][C:10]([C:11]([Cl:12])=[O:13])=[O:14].[NH2:15][c:16]1[n:17][n:18]2[c:19]([cH:20][cH:21][c:22]([O:24][c:25]3[cH:26][c:27]([NH:31][C:32]([c:33]4[cH:34][c:35]([C:39]([CH3:40])([CH3:41])[C:42]#[N:43])[cH:36][cH:37][cH:38]4)=[O:44])[cH:28][cH:29][cH:30]3)[cH:23]2)[n:45]1.[Na+:50].[O:51]1[CH2:52][CH2:53][CH2:54][CH2:55]1.[cH:56]1[cH:57][cH:58][n:59][cH:60][cH:61]1.[o:1]1[cH:2][n:3][c:4]([C:6](=[O:7])[OH:8])[cH:5]1>>[o:1]1[cH:2][n:3][c:4]([C:6](=[O:8])[NH:15][c:16]2[n:17][n:18]3[c:19]([cH:20][cH:21][c:22]([O:24][c:25]4[cH:26][c:27]([NH:31][C:32]([c:33]5[cH:34][c:35]([C:39]([CH3:40])([CH3:41])[C:42]#[N:43])[cH:36][cH:37][cH:38]5)=[O:44])[cH:28][cH:29][cH:30]4)[cH:23]3)[n:45]2)[cH:5]1