HRID309759

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID81531

Diisopropylethylamine

C8H19N

HCID11804811

4-cyano-1H-pyrrole-2-carboxylic Acid

C6H4N2O2

HCID58638523

未命名化合物

PRODUCTS

生成物

结构：CC1CCN(c2nc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1

HCID11690006

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f45cf2d3e3c347038e059e14f41ca080
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

[C:1](#[N:2])[c:3]1[cH:4][c:5]([C:8](=[O:9])[OH:10])[nH:6][cH:7]1.[C:48](=[O:49])([OH:50])[O-:51].[CH3:27][CH:28]1[CH2:29][CH2:30][N:31]([c:34]2[n:35][c:36]([N:41]3[CH2:42][CH2:43][N:44]([CH3:47])[CH2:45][CH2:46]3)[cH:37][cH:38][c:39]2[NH2:40])[CH2:32][CH2:33]1.[CH3:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[CH:18]([N:19]([CH2:20][CH3:21])[CH:22]([CH3:23])[CH3:24])([CH3:25])[CH3:26].[Cl-:17].[Cl:11][C:12]([C:13]([Cl:14])=[O:15])=[O:16].[Cl:53][CH2:54][Cl:55].[Na+:52].[O:63]=[CH:64][N:65]([CH3:66])[CH3:67]>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([C:8](=[O:10])[NH:40][c:39]2[c:34]([N:31]3[CH2:30][CH2:29][CH:28]([CH3:27])[CH2:33][CH2:32]3)[n:35][c:36]([N:41]3[CH2:42][CH2:43][N:44]([CH3:47])[CH2:45][CH2:46]3)[cH:37][cH:38]2)[nH:6][cH:7]1