HRID168985

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

结构：COC(=O)c1sc(Cl)nc1-c1nccc(N2CCCCC2)n1

HCID59402524

未命名化合物

HCID59406939

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nccc(N2CCCCC2)n1

HCID178499358

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4b086c06f0064a32ad3d98b7b3bd1fbc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:51][N:52]1[CH2:53][CH2:54][CH2:55][C:56]1=[O:57].[CH:23]([N:24]([CH2:25][CH3:26])[CH:27]([CH3:28])[CH3:29])([CH3:30])[CH3:31].[Cl:1][c:2]1[s:3][c:4]([C:19](=[O:20])[O:21][CH3:22])[c:5](-[c:7]2[n:8][cH:9][cH:10][c:11]([N:13]3[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]3)[n:12]2)[n:6]1.[Cl:32][c:33]1[c:34]([C:40](=[O:41])[NH:42][CH:43]2[CH:44]([O:49][CH3:50])[CH2:45][NH:46][CH2:47][CH2:48]2)[nH:35][c:36]([CH3:39])[c:37]1[Cl:38].[OH2:58]>>[c:2]1([N:46]2[CH2:45][CH:44]([O:49][CH3:50])[CH:43]([NH:42][C:40]([c:34]3[c:33]([Cl:32])[c:37]([Cl:38])[c:36]([CH3:39])[nH:35]3)=[O:41])[CH2:48][CH2:47]2)[s:3][c:4]([C:19](=[O:20])[O:21][CH3:22])[c:5](-[c:7]2[n:8][cH:9][cH:10][c:11]([N:13]3[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]3)[n:12]2)[n:6]1