HRID2138873

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID81531

Diisopropylethylamine

C8H19N

HCID59208415

未命名化合物

结构：C=CCOC1CNCCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl

HCID72274455

未命名化合物

PRODUCTS

生成物

结构：C=CCOC1CN(c2nc(-c3ncnn3C)c(C(=O)OC)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl

HCID75180940

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-77125a9b49024c22a0f904666f74a4a9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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