HRID1231710

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID31374

Dimethylacetamide

C4H9NO

HCID68263

1,1'-Carbonylbis(1H-imidazole)

C7H6N4O

HCID80525

2-(Carboxymethylthio)benzothiazole

C9H7NO2S2

HCID84468

Trifluoroacetate

C2F3O2-

结构：NC1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4cc[n+](CC(=O)Nc5ccc(O)cc5)cc4)C3=O)CSC12

HCID178508094

未命名化合物

PRODUCTS

生成物

结构：O=C(C[n+]1ccc(CN2CCC(=CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)CSc5nc6ccccc6s5)C4SC3)C2=O)cc1)Nc1ccc(O)cc1

HCID178521193

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc3e616b87ff46ada402da6bcbb29bad
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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