HRID199261

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID7764

Ethyl cyanoacetate

C5H7NO2

HCID8471

Triethylamine

C6H15N

HCID12084830

未命名化合物

PRODUCTS

生成物

结构：CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12

HCID9818231

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9b20344daf1b479f8ead499df54d38a4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:19](#[N:20])[CH2:21][C:22](=[O:23])[O:24][CH2:25][CH3:26].[CH2:27]([N:28]([CH2:29][CH3:30])[CH2:31][CH3:32])[CH3:33].[CH3:1][N:2]([c:3]1[c:4]2[c:5]([n:6][cH:7][n:8]1)[nH:9][cH:10][cH:11]2)[CH:12]1[CH2:13][NH:14][CH2:15][CH2:16][CH:17]1[CH3:18].[CH3:48][c:49]1[cH:50][cH:51][cH:52][cH:53][cH:54]1.[OH2:47].[OH:34][C:35]([CH2:36][C:37]([C:38](=[O:39])[OH:40])([CH2:41][C:42](=[O:43])[OH:44])[OH:45])=[O:46]>>[CH3:1][N:2]([c:3]1[c:4]2[c:5]([n:6][cH:7][n:8]1)[nH:9][cH:10][cH:11]2)[CH:12]1[CH2:13][N:14]([C:22]([CH2:21][C:19]#[N:20])=[O:23])[CH2:15][CH2:16][CH:17]1[CH3:18]