HRID1537701

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6569

Methyl ethyl ketone

C4H8O

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID13295518

1-(2-Hydroxy-3-propyl-4-sulfanylphenyl)ethan-1-one

C11H14O2S

结构：N#Cc1cccc(C(OC2CCCCO2)c2ccc(CI)cc2)c1

HCID57438306

未命名化合物

PRODUCTS

生成物

结构：CCCc1c(SCc2ccc(C(OC3CCCCO3)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O

HCID57884433

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ad539f0eb6b24e71bf43e4081134fabf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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