HRID1148367

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

HCID1394487

4-(4-Methoxyphenyl)benzaldehyde

C14H12O2

HCID2724942

未命名化合物

HCID58726901

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2ccc(CNCCCNc3nsc4ccc(Br)cc34)cc2)cc1

HCID58727092

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-907e189e0d044a019cd51bdadf5b2673
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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