HRID173876

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID61778

Bisulfate anion

HO4S-

反应SMILES：Cc1ccc(S(=O)(=O)OC(C#N)c2cccc(Oc3ccccc3)n2)cc1

HCID13671387

未命名化合物

HCID53776026

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)CON=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)n2)C1(C)C

HCID53795267

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-17adf9101e2f49c7b2920ae5cb8e4706
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应SMILES

[C:72](=[O:73])([O-:74])[O-:75].[CH2:55]([N+:56]([CH2:57][CH2:58][CH2:59][CH3:60])([CH2:61][CH2:62][CH2:63][CH3:64])[CH2:65][CH2:66][CH2:67][CH3:68])[CH2:69][CH2:70][CH3:71].[CH3:1][C:2]1([CH3:15])[CH:3]([C:12](=[O:13])[OH:14])[CH:4]1[CH:5]=[N:6][O:7][CH2:8][CH:9]([CH3:10])[CH3:11].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[K+:76].[K+:77].[O:16]([S:17]([c:18]1[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]1)(=[O:25])=[O:26])[CH:27]([c:28]1[n:29][c:30]([O:34][c:35]2[cH:36][cH:37][cH:38][cH:39][cH:40]2)[cH:31][cH:32][cH:33]1)[C:41]#[N:42].[OH2:78].[S:50]([O-:51])([OH:52])(=[O:53])=[O:54]>>[CH3:1][C:2]1([CH3:15])[CH:3]([C:12](=[O:13])[O:14][CH:27]([c:28]2[n:29][c:30]([O:34][c:35]3[cH:36][cH:37][cH:38][cH:39][cH:40]3)[cH:31][cH:32][cH:33]2)[C:41]#[N:42])[CH:4]1[CH:5]=[N:6][O:7][CH2:8][CH:9]([CH3:10])[CH3:11]