HRID1569111

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID81531

Diisopropylethylamine

C8H19N

HCID96623

Acetyl chloride, methoxy-

C3H5ClO2

结构：Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccnc(N)c3)c3ccccc23)cc1

HCID58416745

未命名化合物

PRODUCTS

生成物

结构：COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1

HCID45254575

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c134a7230a0947ac803fefed45e69bf1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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