HRID304910

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+

HCID961

Hydroxide

HO-

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8058

n-Hexane

C6H14

结构：COC(=O)c1nccn2c(NC(C)(C)C)c(-c3ccc(C#Cc4ccccc4)s3)nc12

HCID69318829

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3)s2)nc2c(C(=O)O)nccn12

HCID69322909

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d7190393e4f54b1faa5edf237096df43
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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