HRID1116821

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1049

Pyridine

C5H5N

HCID1140

Toluene

C7H8

HCID6342

Acetonitrile

C2H3N

HCID8028

Tetrahydrofuran

C4H8O

HCID15413

Methyl tert-butyl ether

C5H12O

HCID81531

Diisopropylethylamine

C8H19N

结构：O=C(Cl)CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O

HCID57834911

未命名化合物

HCID178507533

未命名化合物

PRODUCTS

生成物

结构：O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1

HCID178521261

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-be0bba0eb8e4483e93629eb73aff8130
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:57]([O:58][CH3:59])([CH3:60])([CH3:61])[CH3:62].[CH2:63]1[O:64][CH2:65][CH2:66][CH2:67]1.[CH3:54][C:55]#[N:56].[CH3:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1.[CH:1]1([C:7]2=[N:13][N:12]([CH2:14][C:15](=[O:16])[Cl:17])[C:11](=[O:18])[N:10]([CH2:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)[c:9]3[c:8]2[cH:30][cH:29][cH:28][cH:27]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[CH:45]([N:46]([CH2:47][CH3:48])[CH:49]([CH3:50])[CH3:51])([CH3:52])[CH3:53].[ClH:44].[NH2:31][c:32]1[cH:33][c:34](-[c:38]2[nH:39][o:40][c:41](=[O:43])[n:42]2)[cH:35][cH:36][cH:37]1.[cH:75]1[cH:76][cH:77][n:78][cH:79][cH:80]1>>[CH:1]1([C:7]2=[N:13][N:12]([CH2:14][C:15](=[O:16])[NH:31][c:32]3[cH:33][c:34](-[c:38]4[nH:39][o:40][c:41](=[O:43])[n:42]4)[cH:35][cH:36][cH:37]3)[C:11](=[O:18])[N:10]([CH2:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26]3)[c:9]3[c:8]2[cH:30][cH:29][cH:28][cH:27]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1