HRID176581

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID67749

Trifluoromethanesulfonic anhydride

C2F6O5S2

结构：CC(C)Cc1cc(-c2ccc(CCC#N)cc2CC(C)C)ccc1O

HCID22565240

未命名化合物

PRODUCTS

生成物

结构：CC(C)Cc1cc(-c2ccc(CCC#N)cc2CC(C)C)ccc1OS(=O)(=O)C(F)(F)F

HCID86587143

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1f12331d807241f8b212c5cacadeaf17
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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