HRID311930

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID2734354

(2-Fluorophenyl)boronato(2-)

C6H6BFO2

结构：CC(C)(C)OC(=O)NC1CCCN(c2ccncc2NC(=O)c2csc(Br)n2)C1

HCID67501061

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3F)n2)C1

HCID69810824

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2ff53877b7854ade946b531440a0a803
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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