HRID1024443

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2733389

1-Isocyanato-2-phenoxybenzene

C13H9NO2

结构：COC(=O)C(NC(=O)c1ncc(-c2ccc([N+](=O)[O-])cc2)s1)C(C)C

HCID67150324

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Oc3ccccc3)cc2)s1)C(C)C

HCID52934597

未命名化合物

收率 84%

PROCEDURE

实验过程

The title compound was synthesized analogous to Example 9, using 1-isocyanato-2-phenoxybenzene and intermediate 2. Yield: 84%; 1H NMR (DMSO-d6, 300 MHz): δ 9.53 (s, 1H), 8.73 (d, 1H), 8.54 (s, 1H), 8.35 (s, 1H), 8.27 (dd, 1H), 7.73 (d, 2H), 7.57 (d, 2H), 7.43 (dd, 2H), 7.17 (m, 1H), 7.1 (d, 1H), 7.07 (dd, 2H), 6.98 (d, 1H), 6.86 (d, 1H), 4.32 (m, 1H), 3.68 (s, 3H), 2.28 (m, 1H), 0.94 (d, 6H); MS (ES+) m/z 545 (M+1).

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7d1cf01104c943ce83ca78558b242620
来源数据集: uspto-grants-2014_05
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08722901B2
来源说明: uspto-grants-2014_05

反应 SMILES

[N:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[O:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[C:2]=[O:3].[CH3:17][CH:18]([CH3:41])[CH:19]([NH:24][C:25]([C:27]1[S:28][C:29]([C:32]2[CH:37]=[CH:36][C:35]([N+:38]([O-])=O)=[CH:34][CH:33]=2)=[CH:30][N:31]=1)=[O:26])[C:20]([O:22][CH3:23])=[O:21]>>[CH3:17][CH:18]([CH3:41])[CH:19]([NH:24][C:25]([C:27]1[S:28][C:29]([C:32]2[CH:37]=[CH:36][C:35]([NH:38][C:2]([NH:1][C:4]3[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=3[O:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)=[O:3])=[CH:34][CH:33]=2)=[CH:30][N:31]=1)=[O:26])[C:20]([O:22][CH3:23])=[O:21]