HRID94547

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+

2 次

HCID961

Hydroxide

HO-

HCID8471

Triethylamine

C6H15N

HCID31246

4-Heptanone

C7H14O

HCID498716

未命名化合物

结构：O=C(c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)N1CCNCC1

HCID21084462

[4-[[Bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-piperazinylmethanone

C20H25N7O

PRODUCTS

生成物

结构：CCCC(CCC)N1CCN(C(=O)c2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1

HCID10344979

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-52e84ec994a64c92a26e3c5477f76884
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:37]([BH3-:38])#[N:39].[CH3:29][CH2:30][CH2:31][C:32]([CH2:33][CH2:34][CH3:35])=[O:36].[CH3:43][OH:44].[CH3:45][C:46](=[O:47])[OH:48].[CH3:49][CH2:50][N:51]([CH2:52][CH3:53])[CH2:54][CH3:55].[Na+:40].[Na+:42].[OH-:41].[nH:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[nH:10][cH:11][cH:12][n:13]2)[CH2:14][c:15]2[cH:16][cH:17][c:18]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]3)[cH:19][cH:20]2)[n:3][cH:4][cH:5]1>>[nH:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[n:10][cH:11][cH:12][nH:13]2)[CH2:14][c:15]2[cH:16][cH:17][c:18]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][N:26]([CH:32]([CH2:31][CH2:30][CH3:29])[CH2:33][CH2:34][CH3:35])[CH2:27][CH2:28]3)[cH:19][cH:20]2)[n:3][cH:4][cH:5]1