HRID2316355

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

2 次

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID32838

Diaminomethaniminium

CH6N3+

HCID66827

Boronic acid, phenyl-

C6H7BO2

HCID81531

Diisopropylethylamine

C8H19N

HCID167070

2-Chloro-1-methylpyridinium

C6H7ClN+

结构：CCc1c(C(=O)O)ccc(-c2ccccc2)c1S(C)(=O)=O

HCID18976325

未命名化合物

HCID18976391

未命名化合物

PRODUCTS

生成物

结构：CCc1c(C(=O)N=C(N)N)ccc(-c2ccccc2)c1S(C)(=O)=O

HCID18976366

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c5632c144e6f48949a51b1efe6e6a94a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH2:1]([CH3:2])[c:3]1[c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][c:10](-[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:11]1[S:12](=[O:13])(=[O:14])[CH3:15].[CH2:22]([c:23]1[c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[c:29]([Br:30])[cH:31][cH:32][c:33]1[C:34]([O:35][CH3:36])=[O:37])[CH3:38].[CH3:49][n+:50]1[cH:51][cH:52][cH:53][cH:54][c:55]1[Cl:56].[CH3:71][N:72]1[CH2:73][CH2:74][CH2:75][C:76]1=[O:77].[CH:62]([N:63]([CH:64]([CH3:65])[CH3:66])[CH2:67][CH3:68])([CH3:69])[CH3:70].[Cl-:48].[Cl-:57].[NH2:58][C:59]([NH2:60])=[NH2+:61].[OH:39][B:40]([c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1)[OH:47]>>[CH2:1]([CH3:2])[c:3]1[c:4]([C:5](=[O:6])[N:58]=[C:59]([NH2:60])[NH2:61])[cH:8][cH:9][c:10](-[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:11]1[S:12](=[O:13])(=[O:14])[CH3:15]