HRID167516

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6362

2-Iodopropane

C3H7I

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(O)CCCNC3)n(C)c2n1

HCID59606004

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(O)CCCN(C)C3)n(C)c2n1

HCID67492364

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e54db31e3864680a2e00b9d7d4a006b
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

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