HRID1549205

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID6395

Methanesulfonic acid

CH4O3S

HCID8471

Triethylamine

C6H15N

HCID31297

Methanesulfonyl chloride

CH3ClO2S

HCID2736567

(5-methylisoxazol-3-yl)methanol

C5H7NO2

结构：Nc1nc(N2CC3CC2CN3)nc2nc(-c3ccco3)nn12

HCID68684893

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(CN2CC3CC2CN3c2nc(N)n3nc(-c4ccco4)nc3n2)no1

HCID11452172

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a8f7ab85b2fa4532b1f920e7e3101edb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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