HRID115167

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID8900

Heptane

C7H16

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-56f12f06351b4e78ab77863a38d46988
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

[CH3:1][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].[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[CH3:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][CH3:48].[OH2:49].[OH:19][c:20]1[n:21]([CH3:25])[n:22][cH:23][cH:24]1.[S:32]([Cl:33])([Cl:34])=[O:35].[cH:26]1[cH:27][cH:28][n:29][cH:30][cH:31]1>>[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]