HRID1151990

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6395

Methanesulfonic acid

CH4O3S

结构：Cc1ccc(NC(=O)c2ccsc2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F

HCID11947981

未命名化合物

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID11947981

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4d3db4be044a42d9a4e0cbfe1bbe86ce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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