HRID1219764

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID7962

Methylcyclohexane

C7H14

HCID7970

3-Methylpyridine

C6H7N

HCID8857

Ethyl acetate

C4H8O2

HCID24386

Thionyl chloride

Cl2OS

HCID67980118

未命名化合物

HCID178481816

未命名化合物

PRODUCTS

生成物

结构：COc1c(C(=O)c2cnn(C)c2O)ccc(C(F)(F)F)c1S(C)=O

HCID178493326

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04674809cd0b4fc1bc22977464e38483
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][c:10]([C:15]([F:16])([F:17])[F:18])[c:11]1[S:12](=[O:13])[CH3:14].[CH3:26][c:27]1[cH:28][n:29][cH:30][cH:31][cH:32]1.[CH3:37][CH:38]1[CH2:39][CH2:40][CH2:41][CH2:42][CH2:43]1.[CH3:44][CH2:45][O:46][C:47](=[O:48])[CH3:49].[OH2:50].[OH:19][c:20]1[n:21]([CH3:25])[n:22][cH:23][cH:24]1.[S:33]([Cl:34])([Cl:35])=[O:36]>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:7])[c:24]2[c:20]([OH:19])[n:21]([CH3:25])[n:22][cH:23]2)[cH:8][cH:9][c:10]([C:15]([F:16])([F:17])[F:18])[c:11]1[S:12](=[O:13])[CH3:14]