HRID125170

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+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9005

Trimethoxymethane

C4H10O3

HCID80764

4-Cyclohexylaniline

C12H17N

HCID498716

未命名化合物

HCID22501787

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1nn[nH]n1)c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1

HCID22501810

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a761937a9db0432bbe36e3477e4b3c81
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:34]([BH3-:35])#[N:36].[CH3:30][C:31](=[O:32])[OH:33].[CH3:43][O:44][CH:45]([O:46][CH3:47])[O:48][CH3:49].[CH3:50][OH:51].[CH:17]1([c:23]2[cH:24][cH:25][c:26]([NH2:27])[cH:28][cH:29]2)[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1.[CH:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[n:11][n:12][nH:13][n:14]2)[cH:15][cH:16]1.[Na+:37].[O:38]=[CH:39][N:40]([CH3:41])[CH3:42]>>[CH2:1]([c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[n:11][n:12][nH:13][n:14]2)[cH:15][cH:16]1)[NH:27][c:26]1[cH:25][cH:24][c:23]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:29][cH:28]1