HRID145305

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID8857

Ethyl acetate

C4H8O2

HCID5017652

{4-[(Oxan-2-yl)oxy]phenyl}boronic acid

C11H15BO4

结构：O=[N+]([O-])c1cc(Br)cc2nn(C3CCCCO3)cc12

HCID58255818

未命名化合物

PRODUCTS

生成物

结构：O=[N+]([O-])c1cc(-c2ccc(OC3CCCCO3)cc2)cc2nn(C3CCCCO3)cc12

HCID58255752

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aa95372d83454d4d8b73a0afdf2f4e8d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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