HRID1119016

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID6342

Acetonitrile

C2H3N

结构：CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCn2c(cc3c2CCCC3)C1=O

HCID58043877

未命名化合物

HCID66613505

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)n(C)c2)cccc1N1CCn2c(cc3c2CCCC3)C1=O

HCID67468289

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-130ddd82195345308a37c74ead574855
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

[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:17])[c:14]([CH3:16])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:18]([CH3:19])(=[O:20])[O:21][CH2:22][c:23]1[c:24]([N:38]2[C:39](=[O:51])[c:40]3[n:41]([c:42]4[c:47]([cH:48]3)[CH2:46][CH2:45][CH2:44][CH2:43]4)[CH2:49][CH2:50]2)[cH:25][cH:26][cH:27][c:28]1[B:29]1[O:30][C:31]([CH3:32])([CH3:33])[C:34]([CH3:35])([CH3:36])[O:37]1.[CH3:61][C:62]#[N:63].[K+:57].[K+:58].[K+:59].[OH2:60].[P:52]([O-:53])([O-:54])([O-:55])=[O:56]>>[c:2]1(-[c:28]2[c:23]([CH2:22][O:21][C:18]([CH3:19])=[O:20])[c:24]([N:38]3[C:39](=[O:51])[c:40]4[n:41]([c:42]5[c:47]([cH:48]4)[CH2:46][CH2:45][CH2:44][CH2:43]5)[CH2:49][CH2:50]3)[cH:25][cH:26][cH:27]2)[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:17])[c:14]([CH3:16])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1