HRID2336285

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID337469

5-bromo-3-methyl-3H-benzooxazol-2-one

C8H6BrNO2

结构：CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(N)=O

HCID76700719

未命名化合物

PRODUCTS

生成物

结构：Cn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)C4CCCCN4C(=O)OC(C)(C)C)C(N)=O)cc3)cc21

HCID76700709

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b854ebc780904ed18ad45f65f223d738
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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