HRID2216218

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID21863450

未命名化合物

反应SMILES：CCOC(=O)CCCCCNC(=O)Nc1ccc(-c2cccc(S(=O)(=O)c3cc(C(=N)NC(=O)OC(C)(C)C)sc3SC)c2)c(C)c1

HCID145857680

未命名化合物

PRODUCTS

产物

反应SMILES：CCOC(=O)CCCCCNC(=O)Nc1ccc(-c2cccc(S(=O)(=O)c3cc(C(=N)N)sc3SC)c2)c(C)c1.O=C(O)C(F)(F)F

HCID69586493

未命名化合物

PROCEDURE

实验过程

Following the procedure in Example 1: step d, 6-(3-{3′-[5-(tert-butoxycarbonylamino-imino-methyl)-2-methylsulfanyl-thiophene-3-sulfonyl]-2-methyl-biphenyl-4-yl}-ureido)-hexanoic acid ethyl ester ((Example 311: step a) 12 mg) was treated with 1:1 TFA/DCM. Purification by HPLC yielded the product (8.3 mg) as a white solid. 1H-NMR (CD3OD): δ 8.31 (s, 1H), 7.97 (m, 1H), 7.94 (m, 1H), 7.65 (m, 2H), 7.29 (m, 2H), 7.09 (m, 1H), 4.10 (q, 2H, 7.2 Hz), 3.20 (t, 2H, 7.0 Hz), 2.71 (s, 3H), 2.33 (t, 2H, J=7.3 Hz), 2.19 (s, 3H), 1.65 (m, 2H), 1.55 (m, 2H), 1.40 (m, 2H), 1.23 (t, 3H, J=7.2 Hz). ESI-MS (m/z): Calcd. for C28H34N4O5S3 (M+H): 603.2; found: 603.2.

WORKUP

后处理

customPurification by HPLC

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-ae7f40c5a9fa49c1a740092a9c2cbe0a
来源数据集: uspto-grants-2006_09
DOI: 10.6084/m9.figshare.5104873.v1
专利号: US07109354B2
来源说明: uspto-grants-2006_09

反应SMILES

[CH2:1]([O:3][C:4](=[O:47])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][NH:10][C:11]([NH:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([S:26]([C:29]3[CH:33]=[C:32]([C:34]([NH:36]C(OC(C)(C)C)=O)=[NH:35])[S:31][C:30]=3[S:44][CH3:45])(=[O:28])=[O:27])[CH:21]=2)=[C:16]([CH3:46])[CH:15]=1)=[O:12])[CH3:2].[C:48]([OH:54])([C:50]([F:53])([F:52])[F:51])=[O:49].C(Cl)Cl>>[F:51][C:50]([F:53])([F:52])[C:48]([OH:54])=[O:49].[CH2:1]([O:3][C:4](=[O:47])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][NH:10][C:11]([NH:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([S:26]([C:29]3[CH:33]=[C:32]([C:34](=[NH:35])[NH2:36])[S:31][C:30]=3[S:44][CH3:45])(=[O:27])=[O:28])[CH:21]=2)=[C:16]([CH3:46])[CH:15]=1)=[O:12])[CH3:2]