HRID100392

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)c1ccc(Oc2ccc(N)c(OC3CCOCC3)c2)nc1

HCID66725978

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)=NNc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OC1CCOCC1

HCID178472129

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b02a943923a046a2869a4a7751d00a6c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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