HRID87885

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID2752638

3-Methyl-1H-indole-2-carboxylic acid

C10H9NO2

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CN)s1

HCID12434343

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)c2[nH]c3ccccc3c2C)s1

HCID19085326

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a2eab1608d8d480081c6c77b5102c2fe
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][c:2]1[c:3]([C:11](=[O:12])[OH:13])[nH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12.[CH3:60][CH2:61][N:62]([CH2:63][CH3:64])[CH2:65][CH3:66].[NH2:36][CH2:37][c:38]1[n:39][n:40][c:41]([CH3:59])[n:42]1-[c:43]1[s:44][c:45]([CH2:57][CH3:58])[cH:46][c:47]1[C:48]([c:49]1[c:50]([Cl:55])[cH:51][cH:52][cH:53][cH:54]1)=[O:56].[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:67].[c:14]1([CH3:15])[cH:16][cH:17][c:18]([S:19]([OH:20])(=[O:21])=[O:22])[cH:23][cH:24]1.[c:25]1([CH3:26])[cH:27][cH:28][c:29]([S:30]([OH:31])(=[O:32])=[O:33])[cH:34][cH:35]1>>[CH3:1][c:2]1[c:3]([C:11](=[O:13])[NH:36][CH2:37][c:38]2[n:39][n:40][c:41]([CH3:59])[n:42]2-[c:43]2[s:44][c:45]([CH2:57][CH3:58])[cH:46][c:47]2[C:48]([c:49]2[c:50]([Cl:55])[cH:51][cH:52][cH:53][cH:54]2)=[O:56])[nH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12