HRID1117340

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6342

Acetonitrile

C2H3N

HCID62652

未命名化合物

HCID70679

1-Butyne, 3-chloro-3-methyl-

C5H7Cl

HCID81184

1,8-Diazabicyclo[5.4.0]undec-7-ene

C9H16N2

HCID9921239

4-hydroxy-N-phenylbenzenesulfonamide

C12H11NO3S

结构：CC1(C)C=Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2O1

HCID10686818

未命名化合物

PRODUCTS

生成物

结构：C#CC(C)(C)Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1

HCID53695636

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dabb482c2a094987a36c5edf52b33711
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

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