HRID1569940

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7418

3-Methylbenzoic acid

C8H8O2

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

结构：COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(N)c2)c1

HCID86668543

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3cccc(C)c3)c2)c1

HCID71525724

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-50574519a9ea47c3b3e3e2751e8fa873
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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