HRID686666

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID15413

Methyl tert-butyl ether

C5H12O

结构：COCC(C)(C)C(=O)OCOc1nc(C(Nc2ccc(C(N)=NC(=O)c3ccccc3)cc2)c2cc(OC)cc(OCCOC(=O)c3ccncc3)c2F)nn1-c1ncccn1

HCID68212825

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

HCID68212825

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d475fb94c7814b0690a8fd59ca39e7bf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:66]([O:67][CH2:68][CH3:69])(=[O:70])[CH3:71].[C:73]([O:74][CH3:75])([CH3:76])([CH3:77])[CH3:78].[Cl:63][CH2:64][Cl:65].[ClH:72].[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[c:12]([F:31])[c:13]([O:14][CH2:15][CH2:16][O:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][n:23][cH:24][cH:25]3)[cH:26][c:27]([O:29][CH3:30])[cH:28]2)[c:32]2[n:33][n:34](-[c:48]3[n:49][cH:50][cH:51][cH:52][n:53]3)[c:35]([O:37][CH2:38][O:39][C:40]([C:41]([CH2:42][O:43][CH3:44])([CH3:45])[CH3:46])=[O:47])[n:36]2)[cH:7][cH:8]1)=[N:54][C:55]([c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1)=[O:62]>>[ClH:63].[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[c:12]([F:31])[c:13]([O:14][CH2:15][CH2:16][O:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][n:23][cH:24][cH:25]3)[cH:26][c:27]([O:29][CH3:30])[cH:28]2)[c:32]2[n:33][n:34](-[c:48]3[n:49][cH:50][cH:51][cH:52][n:53]3)[c:35]([O:37][CH2:38][O:39][C:40]([C:41]([CH2:42][O:43][CH3:44])([CH3:45])[CH3:46])=[O:47])[n:36]2)[cH:7][cH:8]1)=[N:54][C:55]([c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1)=[O:62]