HRID100859

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID6395

Methanesulfonic acid

CH4O3S

结构：CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1

HCID44462760

Dabrafenib

C23H20F3N5O2S2

PRODUCTS

生成物

HCID6395

Methanesulfonic acid

CH4O3S

HCID44462760

Dabrafenib

C23H20F3N5O2S2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b831516e47a046579f10650d1e3315b9
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

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