HRID2315411

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID108

3-Pyridineacetic acid

C7H7NO2

HCID313

Hydrochloric Acid

ClH

3 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID15908

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

C8H17N3

结构：COc1ccc(-c2nc(CN)sc2-c2ccc(OC)cc2)cc1

HCID9973662

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：COc1ccc(-c2nc(CNC(=O)Cc3cccnc3)sc2-c2ccc(OC)cc2)cc1

HCID19748892

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c735872657a24ef899bcd8379993f033
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

[CH3:31][N:32]([CH3:33])[CH2:34][CH2:35][CH2:36][N:37]=[C:38]=[N:39][CH2:40][CH3:41].[CH3:53][N:54]([CH3:55])[CH:56]=[O:57].[Cl:59][CH2:60][Cl:61].[ClH:1].[ClH:30].[ClH:42].[NH2:2][CH2:3][c:4]1[s:5][c:6](-[c:17]2[cH:18][cH:19][c:20]([O:23][CH3:24])[cH:21][cH:22]2)[c:7](-[c:9]2[cH:10][cH:11][c:12]([O:15][CH3:16])[cH:13][cH:14]2)[n:8]1.[Na+:25].[OH2:58].[OH:26][C:27](=[O:28])[O-:29].[n:43]1[cH:44][c:45]([CH2:49][C:50](=[O:51])[OH:52])[cH:46][cH:47][cH:48]1>>[ClH:1].[NH:2]([CH2:3][c:4]1[s:5][c:6](-[c:17]2[cH:18][cH:19][c:20]([O:23][CH3:24])[cH:21][cH:22]2)[c:7](-[c:9]2[cH:10][cH:11][c:12]([O:15][CH3:16])[cH:13][cH:14]2)[n:8]1)[C:50]([CH2:49][c:45]1[cH:44][n:43][cH:48][cH:47][cH:46]1)=[O:51]