HRID2348874

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

HCID15839451

(-)-1,4-Diazabicyclo[2.2.2]octane-2-methanamine

C7H15N3

结构：CCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1cnc(Cl)cn1

HCID72274529

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1cnc(NCC2CN3CCN2CC3)cn1

HCID72274481

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-16d3fd37b9e94a23a436e93dd6de09d3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:57][N:58]1[CH2:59][CH2:60][CH2:61][C:62]1=[O:63].[CH:47]([N:48]([CH2:49][CH3:50])[CH:51]([CH3:52])[CH3:53])([CH3:54])[CH3:55].[Cl:1][c:2]1[n:3][cH:4][c:5](-[c:8]2[n:9][c:10]([N:18]3[CH2:19][CH:20]([O:35][CH3:36])[CH:21]([NH:24][C:25](=[O:26])[c:27]4[nH:28][c:29]([CH3:34])[c:30]([Cl:33])[c:31]4[Cl:32])[CH2:22][CH2:23]3)[s:11][c:12]2[C:13](=[O:14])[O:15][CH2:16][CH3:17])[n:6][cH:7]1.[N:37]12[CH:38]([CH2:45][NH2:46])[CH2:39][N:40]([CH2:41][CH2:42]1)[CH2:43][CH2:44]2.[OH2:56]>>[c:2]1([NH:46][CH2:45][CH:38]2[N:37]3[CH2:42][CH2:41][N:40]([CH2:39]2)[CH2:43][CH2:44]3)[n:3][cH:4][c:5](-[c:8]2[n:9][c:10]([N:18]3[CH2:19][CH:20]([O:35][CH3:36])[CH:21]([NH:24][C:25](=[O:26])[c:27]4[nH:28][c:29]([CH3:34])[c:30]([Cl:33])[c:31]4[Cl:32])[CH2:22][CH2:23]3)[s:11][c:12]2[C:13](=[O:14])[O:15][CH2:16][CH3:17])[n:6][cH:7]1