HRID701670

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

HCID17981681

5-Bromo-3-methyl-1-phenyl-1H-pyrazole

C10H9BrN2

结构：CC(C)S(=O)(=O)n1c(N)nc2ccc(B(O)O)cc21

HCID17981723

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)n(-c2ccccc2)n1

HCID17981813

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a8dd7ed1ff9f461eaeba41443d60b1fd
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:1][c:2]1[cH:3][c:4]([CH3:13])[n:5][n:6]1-[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:39][O:40][CH2:41][CH2:42][O:43][CH3:44].[CH:14]([CH3:15])([CH3:16])[S:17](=[O:18])(=[O:19])[n:20]1[c:21]([NH2:32])[n:22][c:23]2[c:24]1[cH:25][c:26]([B:29]([OH:30])[OH:31])[cH:27][cH:28]2.[Na+:33].[Na+:34].[O-:35][C:36](=[O:37])[O-:38].[OH2:45]>>[c:2]1(-[c:26]2[cH:25][c:24]3[n:20]([S:17]([CH:14]([CH3:15])[CH3:16])(=[O:18])=[O:19])[c:21]([NH2:32])[n:22][c:23]3[cH:28][cH:27]2)[cH:3][c:4]([CH3:13])[n:5][n:6]1-[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1