HRID695938

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

3 次

HCID6342

Acetonitrile

C2H3N

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

结构：O=C(O)CC(c1cccc(Br)c1)N1CCS(=O)(=O)CC1

HCID3655266

4-Thiomorpholinepropanoic acid, β-(3-bromophenyl)-, 1,1-dioxide

C13H16BrNO4S

结构：COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12

HCID16039067

未命名化合物

PRODUCTS

生成物

结构：COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(CC(=O)O)N4CCS(=O)(=O)CC4)c3)cc12

HCID59825010

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8deabcbfd0b74b979a6fdaf51777536f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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