HRID465633

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID7673

Isothiocyanic acid, phenyl ester

C7H5NS

结构：CC(C)c1cccc(C(C)C)c1NC(=O)CNCC1(c2ccccc2)CCCC1

HCID19874901

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1cccc(C(C)C)c1NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=S)Nc1ccccc1

HCID19874984

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID8857

Ethyl acetate

C4H8O2

PROCEDURE

实验过程

Phenylisothiocyanate (0.103 g) was added to the product of Example 6 in a few mL ethyl acetate at room temperature. This mixture was allowed to sit 4 days at room temperature, concentrated, and the resulting solid collected by filtration from a slurry in hexane. 0.31 g (84%). NMR (CDCl3) δ 1.21 (12H, d), δ 1.74-2.14 (8H, m), δ 3.08 (2H, m), δ 3.89 (2H, s), δ 4.92 (2H, bs), δ 618 (1H, s), δ 6.67 (2H, d), δ 7.06-7.51 (11H, m), δ 8.88 (1H, s). IR (KBr) 2963, 2871, 1668, 1600, 1518, 1499, 1350, 1204, 703 cm-1.

WORKUP

后处理

concentrationconcentrated
filtrationthe resulting solid collected by filtration from a slurry in hexane

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e96eb307e3154e948a0b4ae2660a356c
来源数据集: uspto-grants-1992_10
DOI: 10.6084/m9.figshare.5104873.v1
专利: US05153226
来源说明: uspto-grants-1992_10

反应 SMILES

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