HRID200319

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID31374

Dimethylacetamide

C4H9NO

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID81326

1-Methylcyclopropanecarboxylic acid

C5H8O2

结构：Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(N)cn4n3)ccc2C)n(C)n1

HCID57505636

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5(C)CC5)cn4n3)ccc2C)n(C)n1

HCID57505642

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d7bb1f4aa7a84ea594e70fd87be180b9
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:64]([O:65][CH2:66][CH3:67])(=[O:68])[CH3:69].[CH3:1][C:2]1([C:5](=[O:6])[OH:7])[CH2:3][CH2:4]1.[CH3:53][N:54]([CH3:55])[C:56](=[O:57])[CH3:58].[CH3:70][N:71]([CH3:72])[CH:73]=[O:74].[Cl:8][C:9]([C:10]([Cl:11])=[O:12])=[O:13].[ClH:14].[NH2:15][c:16]1[n:17][c:18]2[n:19]([n:20][c:21]([O:24][c:25]3[cH:26][cH:27][c:28]([CH3:41])[c:29]([NH:31][C:32](=[O:33])[c:34]4[cH:35][c:36]([CH3:40])[n:37][n:38]4[CH3:39])[cH:30]3)[cH:22][cH:23]2)[cH:42]1.[Na+:43].[O:48]1[CH2:49][CH2:50][CH2:51][CH2:52]1.[O:59]1[CH2:60][CH2:61][CH2:62][CH2:63]1.[OH:44][C:45](=[O:46])[O-:47]>>[CH3:1][C:2]1([C:5](=[O:7])[NH:15][c:16]2[n:17][c:18]3[n:19]([n:20][c:21]([O:24][c:25]4[cH:26][cH:27][c:28]([CH3:41])[c:29]([NH:31][C:32](=[O:33])[c:34]5[cH:35][c:36]([CH3:40])[n:37][n:38]5[CH3:39])[cH:30]4)[cH:22][cH:23]3)[cH:42]2)[CH2:3][CH2:4]1