HRID1539198

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID701

Ethyl-2-methyl acetoacetate

C7H12O3

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID946

Nitrite ion

NO2-

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

结构：CS(=O)(=O)Cc1ccc(Oc2ccc(N)c(OC3CCOCC3)c2)cn1

HCID66726162

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)=NNc1ccc(Oc2ccc(CS(C)(=O)=O)nc2)cc1OC1CCOCC1

HCID178472128

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-96e32a11f6024a01b5583b5d0ca772f6
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

[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:12][c:13]2[cH:14][c:15]([O:20][CH:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[c:16]([NH2:17])[cH:18][cH:19]2)[cH:10][n:11]1.[CH3:31][CH:32]([C:33](=[O:34])[O:35][CH2:36][CH3:37])[C:38]([CH3:39])=[O:40].[CH3:44][C:45]#[N:46].[CH3:48][CH2:49][OH:50].[ClH:43].[K+:42].[N:27]([O-:28])=[O:29].[Na+:30].[OH-:41].[OH2:47]>>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:12][c:13]2[cH:14][c:15]([O:20][CH:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[c:16]([NH:17][N:27]=[C:32]([CH3:31])[C:33](=[O:34])[O:35][CH2:36][CH3:37])[cH:18][cH:19]2)[cH:10][n:11]1