HRID2320798

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID24841

Hydrogen iodide

HCID81531

Diisopropylethylamine

C8H19N

HCID220329

3-(Methylthio)benzoic acid

C8H8O2S

结构：CC(C)(C)C(=O)n1ncc2cc(NC3CCCNC3)ccc21

HCID59799768

未命名化合物

PRODUCTS

生成物

结构：CSc1cccc(C(=O)N2CCCC(Nc3ccc4c(cnn4C(=O)C(C)(C)C)c3)C2)c1

HCID59799774

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dbb42d598edd487bb6a7b0c52f7b3eec
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

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