HRID2156751

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+

HCID76985

4-(Methylthio)benzaldehyde

C8H8OS

HCID2724942

未命名化合物

结构：CC(C)(C)C(=O)n1ncc2cc(NC3CCCNC3)ccc21

HCID59799768

未命名化合物

PRODUCTS

生成物

结构：CSc1ccc(CN2CCCC(Nc3ccc4c(cnn4C(=O)C(C)(C)C)c3)C2)cc1

HCID59799775

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7f71c14786c14f8999abf6dfc05e212e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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