HRID695450

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID5314658

未命名化合物

HCID14706449

1-((2-(2,4-Difluorophenyl)-3-methyl-2-oxiranyl)methyl)-1H-1,2,4-triazole

C12H11F2N3O

PRODUCTS

生成物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：C=C1CCN(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1

HCID489129

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-33c20b049e014c68b3aa9e25aeac7fe9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:31]=[C:32]1[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]1.[CH:38]([OH:39])([CH3:40])[CH3:41].[F:1][c:2]1[c:3]([C:9]2([CH2:13][n:14]3[n:15][cH:16][n:17][cH:18]3)[O:10][CH:11]2[CH3:12])[cH:4][cH:5][c:6]([F:8])[cH:7]1.[OH2:19].[c:20]1([CH3:30])[cH:21][cH:22][c:23]([S:26](=[O:27])(=[O:28])[OH:29])[cH:24][cH:25]1>>[F:1][c:2]1[c:3]([C:9]([OH:10])([CH:11]([CH3:12])[N:35]2[CH2:34][CH2:33][C:32](=[CH2:31])[CH2:37][CH2:36]2)[CH2:13][n:14]2[n:15][cH:16][n:17][cH:18]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1.[c:20]1([CH3:30])[cH:21][cH:22][c:23]([S:26](=[O:27])(=[O:28])[OH:29])[cH:24][cH:25]1