HRID518634

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID14984172

3-Fluorobenzoyl isothiocyanate

C8H4FNOS

结构：CCOC(=O)[C@H]1CC[C@@H](Nc2cc(OCCOCc3ccccc3)ncc2N)CC1

HCID178472424

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cccc(F)c3)[nH]c3cnc(OCCOCc4ccccc4)cc32)CC1

HCID178472392

未命名化合物

结构：COC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3cnccc32)CC1

HCID178501176

未命名化合物

收率 82%

PROCEDURE

实验过程

The title compound was prepared from cis-ethyl 4-(5-amino-2-(2-(benzyloxy)ethoxy)pyridin-4-ylamino)cyclohexanecarboxylate and 3-fluorobenzoyl isothiocyanate using a method analogous to the preparation of cis-methyl 4-((E)-2-(benzoylimino)-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)cyclohexanecarboxylate (2.5 g, 82% yield). MS m/z=561.2 [M+H]. Calc'd for C31H33FN4O5: 560.2.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-40050412317d43e8afb1c83b58a4c332
来源数据集: uspto-grants-2015_08
DOI: 10.6084/m9.figshare.5104873.v1
专利: US09115127B2
来源说明: uspto-grants-2015_08

反应 SMILES

[NH2:1][C:2]1[C:3]([NH:19][C@@H:20]2[CH2:25][CH2:24][C@H:23]([C:26]([O:28][CH2:29][CH3:30])=[O:27])[CH2:22][CH2:21]2)=[CH:4][C:5]([O:8][CH2:9][CH2:10][O:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[N:6][CH:7]=1.[F:31][C:32]1[CH:33]=[C:34]([CH:40]=[CH:41][CH:42]=1)[C:35]([N:37]=[C:38]=S)=[O:36]>>[CH2:12]([O:11][CH2:10][CH2:9][O:8][C:5]1[N:6]=[CH:7][C:2]2[NH:1]/[C:38](=[N:37]\[C:35](=[O:36])[C:34]3[CH:40]=[CH:41][CH:42]=[C:32]([F:31])[CH:33]=3)/[N:19]([C@@H:20]3[CH2:25][CH2:24][C@H:23]([C:26]([O:28][CH2:29][CH3:30])=[O:27])[CH2:22][CH2:21]3)[C:3]=2[CH:4]=1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.[C:35](/[N:37]=[C:38]1/[N:19]([C@@H:20]2[CH2:21][CH2:22][C@H:23]([C:26]([O:28][CH3:29])=[O:27])[CH2:24][CH2:25]2)[C:3]2[CH:4]=[CH:5][N:6]=[CH:7][C:2]=2[NH:1]/1)(=[O:36])[C:34]1[CH:40]=[CH:41][CH:42]=[CH:32][CH:33]=1