HRID1133176

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID81531

Diisopropylethylamine

C8H19N

HCID2739269

4-(4-chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C13H12ClNS

HCID53709939

4-(3-tert-Butoxy-3-oxoprop-1-en-1-yl)benzoic acid

C14H16O4

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)C=Cc1ccc(C(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)cc1

HCID86756283

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-26b778d3e23541449fa61bc47ba366d4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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