HRID173770

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+

HCID962

Water

H2O

HCID6212

Chloroform

CHCl3

HCID192794

Methyl beta-alanate

C4H9NO2

HCID498716

未命名化合物

结构：O=Cc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1

HCID18382759

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1

HCID54390906

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d01604bb80d4dcd89bbdd2d04dc21ec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:39]([BH3-:40])#[N:41].[CH3:1][O:2][C:3]([CH2:4][CH2:5][NH2:6])=[O:7].[CH3:43][OH:44].[CH3:8][C:9](=[O:10])[OH:11].[CH:45]([Cl:46])([Cl:47])[Cl:48].[Na+:42].[OH2:49].[nH:12]1[cH:13][cH:14][c:15]2[cH:16][c:17]([NH:21][c:22]3[c:23]4[c:24]([n:25][cH:26][n:27]3)[cH:28][c:29](-[c:31]3[cH:32][cH:33][c:34]([CH:35]=[O:36])[cH:37][cH:38]3)[s:30]4)[cH:18][cH:19][c:20]12>>[CH3:1][O:2][C:3]([CH2:4][CH2:5][NH:6][CH2:35][c:34]1[cH:33][cH:32][c:31](-[c:29]2[cH:28][c:24]3[c:23]([c:22]([NH:21][c:17]4[cH:16][c:15]5[cH:14][cH:13][nH:12][c:20]5[cH:19][cH:18]4)[n:27][cH:26][n:25]3)[s:30]2)[cH:38][cH:37]1)=[O:7]