HRID724525

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2734672

Praxadine hydrochloride

C4H7ClN4

结构：CC(C)(C)OC(=O)NCCNC(=O)c1cc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2[nH]1

HCID58747063

未命名化合物

HCID66633105

未命名化合物

PRODUCTS

生成物

结构：CN=C(N)NCCNC(=O)c1cc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2[nH]1

HCID86760304

未命名化合物

收率 86%

PROCEDURE

实验过程

Compound 106 was treated with TFA/anisole according to the procedure for compound 41 and then reacted with 1H-pyrazole-1-carboxamidine hydrochloride according to the procedure for compound 47. Yield: 86%. MS: 449.15 (M+H+). 1H-NMR (DMSO-d6) 12.48 (s, 1H), 11.64 (s, 1H), 10.43 (s, 1H), 8.73–8.71 (m, 2H), 8.11–8.06 (m, 2H), 7.72–7.68 (m, 2H), 7.62–7.58 (d, 1H), 7.42–7.39 (m, 2H), 7.20–7.04 (m, 4H), 3.42 (t, 2H), 3.33–3.26 (m, 2H).

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0f8ebef954ac4bff82e20a2401d1292e
来源数据集: uspto-grants-2006_11
DOI: 10.6084/m9.figshare.5104873.v1
专利: US07141680B2
来源说明: uspto-grants-2006_11

反应 SMILES

C(OC(=O)NCC[NH:10][C:11]([C:13]1[NH:14][C:15]2[C:20]([CH:21]=1)=[CH:19][C:18]([NH:22][C:23]([C:25]1[NH:26][C:27]3[C:32]([CH:33]=1)=[CH:31][C:30]([N+:34]([O-:36])=[O:35])=[CH:29][CH:28]=3)=[O:24])=[CH:17][CH:16]=2)=[O:12])(C)(C)C.[C:38](O)(C(F)(F)F)=O.C1(OC)C=CC=CC=1.Cl.[N:54]1([C:59]([NH2:61])=[NH:60])[CH:58]=[CH:57]C=N1>>[CH3:38][N:60]=[C:59]([NH2:61])[NH:54][CH2:58][CH2:57][NH:10][C:11]([C:13]1[NH:14][C:15]2[C:20]([CH:21]=1)=[CH:19][C:18]([NH:22][C:23]([C:25]1[NH:26][C:27]3[C:32]([CH:33]=1)=[CH:31][C:30]([N+:34]([O-:36])=[O:35])=[CH:29][CH:28]=3)=[O:24])=[CH:17][CH:16]=2)=[O:12]