HRID694197

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID79222

6-Chloronicotinic acid

C6H4ClNO2

结构：CC(C)CNCc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1

HCID58531524

未命名化合物

PRODUCTS

生成物

结构：CC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc(Cl)nc1

HCID58531354

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2d3931539b294339b41fd85ab934370a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:12]([N:13]=[C:14]=[N:15][CH2:16][CH2:17][CH2:18][N:19]([CH3:20])[CH3:21])[CH3:22].[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[Cl:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][cH:10]1.[Cl:34][c:35]1[c:36]([OH:64])[c:37]([S:42](=[O:43])(=[O:44])[N:45]([CH2:46][CH:47]([CH3:48])[CH3:49])[CH2:50][c:51]2[cH:52][c:53]([Cl:63])[cH:54][c:55]([CH2:57][NH:58][CH2:59][CH:60]([CH3:61])[CH3:62])[cH:56]2)[cH:38][c:39]([Cl:41])[cH:40]1.[ClH:11].[Na+:74].[O-:70][C:71]([OH:72])=[O:73].[O:65]=[CH:66][N:67]([CH3:68])[CH3:69].[OH2:33].[OH:23][n:24]1[c:25]2[c:26]([cH:27][cH:28][cH:29][cH:30]2)[n:31][n:32]1>>[Cl:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:8])[N:58]([CH2:57][c:55]2[cH:54][c:53]([Cl:63])[cH:52][c:51]([CH2:50][N:45]([S:42]([c:37]3[c:36]([OH:64])[c:35]([Cl:34])[cH:40][c:39]([Cl:41])[cH:38]3)(=[O:43])=[O:44])[CH2:46][CH:47]([CH3:48])[CH3:49])[cH:56]2)[CH2:59][CH:60]([CH3:61])[CH3:62])[cH:9][cH:10]1