HRID94283

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID11952

Phenacylamine

C8H9NO

HCID81531

Diisopropylethylamine

C8H19N

结构：CCS(=O)(=O)N1CCN(c2cnc(N)c(C(=O)O)n2)CC1

HCID66744527

未命名化合物

PRODUCTS

生成物

结构：CCS(=O)(=O)N1CCN(c2cnc(N)c(C(=O)NCC(=O)c3ccccc3)n2)CC1

HCID66745451

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b69cfdcf5b4446ec917cce597b379146
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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