HRID2346340

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

HCID9877845

(4-amino-benzyl)-methyl-(tetrahydro-pyran -4-yl)-amine

C13H20N2O

HCID21995978

1-Benzothiepin-4-carboxylic acid, 7-bromo-2,3-dihydro-, 1,1-dioxide

C11H9BrO4S

PRODUCTS

生成物

结构：CN(Cc1ccc(NC(=O)C2=Cc3cc(Br)ccc3S(=O)(=O)CC2)cc1)C1CCOCC1

HCID21995706

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ba019326cce143068bbe212880c3b23f
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

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