HRID213411

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID498716

未命名化合物

HCID18731683

3,5-Dimethylpyridine-2-carbaldehyde

C8H9NO

结构：CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CNCc3nccn3C)cc2)cc1

HCID66941901

未命名化合物

PRODUCTS

生成物

结构：CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(Cc3ncc(C)cc3C)Cc3nccn3C)cc2)cc1

HCID11706665

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bff174333e1745d1b206757e693e6e88
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:33]([BH3-:34])#[N:35].[CH2:1]([CH2:2][CH3:3])[N:4]([CH2:5][CH2:6][CH3:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([NH:15][C:16]([c:17]2[cH:18][cH:19][c:20]([CH2:23][NH:24][CH2:25][c:26]3[n:27]([CH3:31])[cH:28][cH:29][n:30]3)[cH:21][cH:22]2)=[O:32])[cH:13][cH:14]1.[CH3:37][C:38](=[O:39])[OH:40].[CH3:41][c:42]1[c:43]([CH:49]=[O:50])[n:44][cH:45][c:46]([CH3:48])[cH:47]1.[CH3:51][OH:52].[Na+:36]>>[CH2:1]([CH2:2][CH3:3])[N:4]([CH2:5][CH2:6][CH3:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([NH:15][C:16]([c:17]2[cH:18][cH:19][c:20]([CH2:23][N:24]([CH2:25][c:26]3[n:27]([CH3:31])[cH:28][cH:29][n:30]3)[CH2:49][c:43]3[c:42]([CH3:41])[cH:47][c:46]([CH3:48])[cH:45][n:44]3)[cH:21][cH:22]2)=[O:32])[cH:13][cH:14]1