HRID193178

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID31374

Dimethylacetamide

C4H9NO

结构：Cc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=O)c4csc(N)n4)C3SC2)n2nc(C(=O)NO)nc2n1

HCID178429685

未命名化合物

HCID178514652

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCc4nc(=O)c(O)c[nH]4)c4csc(N)n4)C3SC2)n2nc(C(=O)NO)nc2n1

HCID178429674

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39046e835de5402c93bbf7414e62cfae
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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