HRID1518381

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6422

未命名化合物

结构：N#Cc1cscc1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1

HCID46836245

未命名化合物

HCID136027723

未命名化合物

PRODUCTS

生成物

结构：CN(C)CCOc1ccc(-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)nc1

HCID46836800

未命名化合物

PROCEDURE

实验过程

The title compound 90 was prepared as a TFA salt in a similar manner to the synthesis of compound 51 by substituting compound 51A with compound 90B: 1H NMR (DMSO-d6): δ 9.60 (s, 1H), 8.09 (d, J=2.76 Hz, 1H), 8.02 (d, J=7.37 Hz, 1H), 7.93 (d, J=8.9 Hz, 2H), 7.85 (d, J=8.9 Hz, 1H), 7.79 (d, J=8.29 Hz, 1H), 7.67 (d, J=7.67 Hz, 1H), 7.33-7.51 (m, 5H), 6.99 (d, J=8.9 Hz, 2H), 4.84 (s, 2H), 4.42-4.45 (m, 2H), 4.04 (d, J=6.29 Hz, 2H), 3.83 (d, J=5.83 Hz, 1H), 3.55 (br, 2H), 3.16-3.21 (m, 2H), 3.03 (t, J=5.83 Hz, 2H), 2.89 (s, 6H), 1.99-2.07 (m, 2H). ESI (+)/MS: 735 (M+H)+.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a12a1b90b2a74338ae73c0ea8fd0bdd6
来源数据集: uspto-grants-2012_07
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08232273B2
来源说明: uspto-grants-2012_07

反应 SMILES

C(O)(C(F)(F)F)=O.[S:8]1[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2[N:10]=[C:9]1[NH:17][C:18]([C:20]1[CH:21]=[CH:22][CH:23]=[C:24]2[C:29]=1[CH2:28][N:27]([C:30]1[S:31][C:32]([CH2:38][CH2:39][CH2:40][O:41][C:42]3[CH:47]=[CH:46][C:45]([C:48]4C(C#N)=CS[CH:49]=4)=[CH:44][CH:43]=3)=[C:33]([C:35]([OH:37])=[O:36])[N:34]=1)[CH2:26][CH2:25]2)=[O:19].[CH3:55][N:56]([CH3:73])[CH2:57][CH2:58][O:59][C:60]1[CH:61]=CC(C2C=CC(O)=CC=2)=[N:64][CH:65]=1>>[S:8]1[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2[N:10]=[C:9]1[NH:17][C:18]([C:20]1[CH:21]=[CH:22][CH:23]=[C:24]2[C:29]=1[CH2:28][N:27]([C:30]1[S:31][C:32]([CH2:38][CH2:39][CH2:40][O:41][C:42]3[CH:43]=[CH:44][C:45]([C:46]4[CH:47]=[CH:61][C:60]([O:59][CH2:58][CH2:57][N:56]([CH3:73])[CH3:55])=[CH:65][N:64]=4)=[CH:48][CH:49]=3)=[C:33]([C:35]([OH:37])=[O:36])[N:34]=1)[CH2:26][CH2:25]2)=[O:19]