HRID2341381

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID6344

Dichloromethane

CH2Cl2

HCID579643

1,5-Dimethyl-1H-pyrazole-4-carbaldehyde

C6H8N2O

HCID2724942

未命名化合物

结构：CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C2CCNCC2)cc1

HCID59830875

未命名化合物

PRODUCTS

生成物

结构：Cc1c(CN2CCC(c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)CC2)cnn1C

HCID59830880

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f4f4dc5c89b74f82a46088996d4cc2b8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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