HRID1137201

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

HCID12752366

5-Ethylpyridine-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(Cc3ccc(CC)cn3)Cc3nccn3C)cc2)cc1

HCID11706666

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c1f5fbcd13a84469bf860f9fce7190bf
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

[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.[CH2:41]([CH3:42])[c:43]1[cH:44][cH:45][c:46]([CH:49]=[O:50])[n:47][cH:48]1.[CH3:37][C:38](=[O:39])[OH:40].[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:46]3[cH:45][cH:44][c:43]([CH2:41][CH3:42])[cH:48][n:47]3)[cH:21][cH:22]2)=[O:32])[cH:13][cH:14]1