HRID115662

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID16244403

8-Fluoro-3,4-dihydro-2H-1-benzopyran-4-amine

C9H10FNO

结构：COc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(SC#N)n2)c(OC)c1

HCID56605211

2-(5-Cyano-2-{[(2,4-dimethoxyphenyl)methyl]amino}anilino)-5-nitropyrimidin-4-yl thiocyanate

C21H17N7O4S

PRODUCTS

生成物

结构：COc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(NC3CCOc4c(F)cccc43)n2)c(OC)c1

HCID67047245

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f81f7065951e4d50b6054be5342c62f4
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

[CH2:59]1[O:60][CH2:61][CH2:62][CH2:63]1.[CH3:22][O:23][c:24]1[c:25]([CH2:26][NH:27][c:28]2[c:29]([NH:36][c:37]3[n:38][cH:39][c:40]([N+:46](=[O:47])[O-:48])[c:41]([S:43][C:44]#[N:45])[n:42]3)[cH:30][c:31]([C:32]#[N:33])[cH:34][cH:35]2)[cH:49][cH:50][c:51]([O:53][CH3:54])[cH:52]1.[CH3:55][S:56]([CH3:57])=[O:58].[CH3:64][CH2:65][O:66][C:67]([CH3:68])=[O:69].[CH:13]([N:14]([CH2:15][CH3:16])[CH:17]([CH3:18])[CH3:19])([CH3:20])[CH3:21].[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:11]1[O:10][CH2:9][CH2:8][CH:7]2[NH2:12]>>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:11]1[O:10][CH2:9][CH2:8][CH:7]2[NH:12][c:41]1[c:40]([N+:46](=[O:47])[O-:48])[cH:39][n:38][c:37]([NH:36][c:29]2[c:28]([NH:27][CH2:26][c:25]3[c:24]([O:23][CH3:22])[cH:52][c:51]([O:53][CH3:54])[cH:50][cH:49]3)[cH:35][cH:34][c:31]([C:32]#[N:33])[cH:30]2)[n:42]1