HRID1151693

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID71359990

3-Fluoro-4-(5-oxopenta-1,3-dien-1-yl)benzonitrile

C12H8FNO

结构：CC(SC(CO)CO)C(O)(Cn1cncn1)c1cc(F)ccc1F

HCID178477451

未命名化合物

PRODUCTS

生成物

结构：CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(O)(Cn1cncn1)c1cc(F)ccc1F

HCID178477319

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e2e6ee80ca94418384346d5aad1c1a6f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[F:1][c:2]1[c:3]([C:9]([CH2:10][n:11]2[n:12][cH:13][n:14][cH:15]2)([CH:16]([CH3:17])[S:18][CH:19]([CH2:20][OH:21])[CH2:22][OH:23])[OH:24])[cH:4][c:5]([F:8])[cH:6][cH:7]1.[F:25][c:26]1[cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32][c:33]1[CH:34]=[CH:35][CH:36]=[CH:37][CH:38]=[O:39].[OH2:40].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1>>[F:1][c:2]1[c:3]([C:9]([CH2:10][n:11]2[n:12][cH:13][n:14][cH:15]2)([CH:16]([CH3:17])[S:18][CH:19]2[CH2:20][O:21][CH:38]([CH:37]=[CH:36][CH:35]=[CH:34][c:33]3[c:26]([F:25])[cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32]3)[O:23][CH2:22]2)[OH:24])[cH:4][c:5]([F:8])[cH:6][cH:7]1