HRID1226426

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID923

Sodium ion

Na+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID19660

Carbonate

CO3-2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID58286594

未命名化合物

结构：CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2

HCID77221430

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1ccc(-c2ccc(C#N)cn2)cn1

HCID75083925

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ad316c44d1d243cc9b5a90da33e0a0ae
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:41](#[N:42])[c:43]1[cH:44][cH:45][c:46](-[c:49]2[cH:50][n:51][c:52]([C:55](=[O:56])[OH:57])[cH:53][cH:54]2)[n:47][cH:48]1.[C:70](=[O:71])([O-:72])[O-:73].[CH2:27]([Cl:28])[CH2:29][Cl:30].[CH:1]12[N:2]([C:8](=[O:9])[CH:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[NH:15][C:16](=[O:17])[c:18]3[nH:19][c:20]4[cH:21][cH:22][cH:23][cH:24][c:25]4[cH:26]3)[CH2:3][CH:4]([NH:5][CH2:6]1)[CH2:7]2.[CH:58]([N:59]([CH2:60][CH3:61])[CH:62]([CH3:63])[CH3:64])([CH3:65])[CH3:66].[Cl:67][CH2:68][Cl:69].[Na+:74].[Na+:75].[O:76]=[CH:77][N:78]([CH3:79])[CH3:80].[OH:31][n:32]1[c:33]2[c:34]([cH:35][cH:36][cH:37][cH:38]2)[n:39][n:40]1>>[CH:1]12[N:2]([C:8](=[O:9])[CH:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[NH:15][C:16](=[O:17])[c:18]3[nH:19][c:20]4[cH:21][cH:22][cH:23][cH:24][c:25]4[cH:26]3)[CH2:3][CH:4]([N:5]([C:55]([c:52]3[n:51][cH:50][c:49](-[c:46]4[cH:45][cH:44][c:43]([C:41]#[N:42])[cH:48][n:47]4)[cH:54][cH:53]3)=[O:56])[CH2:6]1)[CH2:7]2