HRID681347

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID712

Formaldehyde

CH2O

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

3 次

HCID19660

Carbonate

CO3-2

HCID498716

未命名化合物

结构：CNC1CN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(C)(C)C)oc23)C1

HCID68584000

未命名化合物

PRODUCTS

生成物

结构：Cc1c(-c2ccccc2)c(N2CC(N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N

HCID68585790

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb82f34377724677911ea4297f3d9996
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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