HRID195398

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID53426637

4-Bromo-2-(methoxyimino)-3-oxobutanoyl chloride

C5H5BrClNO3

结构：Cc1ccc(S(=O)(=O)OC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3SC2)cc1

HCID54275407

未命名化合物

PRODUCTS

生成物

结构：CON=C(C(=O)CBr)C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=COS(=O)(=O)c3ccc(C)cc3)CSC12

HCID53906438

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4cb3016863074484bcc429927e0e4bb7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[Br:1][CH2:2][C:3]([C:4]([C:5](=[O:6])[Cl:7])=[N:8][O:9][CH3:10])=[O:11].[C:52](=[O:53])([OH:54])[O-:55].[CH3:57][C:58](=[O:59])[CH3:60].[NH2:12][CH:13]1[CH:14]2[S:15][CH2:16][C:17]([CH:38]=[CH:39][O:40][S:41](=[O:42])(=[O:43])[c:44]3[cH:45][cH:46][c:47]([CH3:48])[cH:49][cH:50]3)=[C:18]([C:22](=[O:23])[O:24][CH:25]([c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[N:19]2[C:20]1=[O:21].[Na+:56].[OH2:51]>>[Br:1][CH2:2][C:3]([C:4]([C:5](=[O:6])[NH:12][CH:13]1[CH:14]2[S:15][CH2:16][C:17]([CH:38]=[CH:39][O:40][S:41](=[O:42])(=[O:43])[c:44]3[cH:45][cH:46][c:47]([CH3:48])[cH:49][cH:50]3)=[C:18]([C:22](=[O:23])[O:24][CH:25]([c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[N:19]2[C:20]1=[O:21])=[N:8][O:9][CH3:10])=[O:11]