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Sodium Iodide → (+/-)-4-((alphaR*)-alpha-((2S*,5R*)-4-(Cyanomethyl)-2,5-dimethyl-1-piperazinyl)-3-hydroxybenzyl)-N,N-diethylbenzamide

HRID 1460124
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HRID 1460124 반응식
[CH3:1][C@H:2]1[CH2:7][NH:6][C@H:5]([CH3:8])[CH2:4][N:3]1[C@H:9]([C:17]1[CH:29]=[CH:28][C:20]([C:21]([N:23]([CH2:26][CH3:27])[CH2:24][CH3:25])=[O:22])=[CH:19][CH:18]=1)[C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([OH:16])[CH:11]=1.[Si](O[Si](C(C)(C)C)(C)C)(C(C)(C)C)(C)C.Cl[CH2:46][C:47]#[N:48].C(=O)([O-])[O-].[Na+].[Na+].[I-].[Na+]>O1CCCC1>[C:47]([CH2:46][N:6]1[C@H:5]([CH3:8])[CH2:4][N:3]([C@H:9]([C:17]2[CH:18]=[CH:19][C:20]([C:21]([N:23]([CH2:26][CH3:27])[CH2:24][CH3:25])=[O:22])=[CH:28][CH:29]=2)[C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([OH:16])[CH:11]=2)[C@@H:2]([CH3:1])[CH2:7]1)#[N:48]
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참가 물질

7

반응물 5

HCID 5238Sodium IodideHCID 7856ChloroacetonitrileHCID 10340Sodium CarbonateHCID 590018TBDMS etherHCID 153522344-[(R)-((2S,5R)-2,5-dimethylpiperazin-1-yl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

생성물 1

HCID 57073064
(+/-)-4-((alphaR*)-alpha-((2S*,5R*)-4-(Cyanomethyl)-2,5-dimethyl-1-piperazinyl)-3-hydroxybenzyl)-N,N-diethylbenzamide

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매

실험 절차

(±)-4-((αR*)-α-((2S*,5R*)-2,5-Dimethyl-1-piperazinyl)-3-hydroxybenzyl)-N,N-diethylbenzamide, tert-butyldimethylsilyl ether (0.51 g, 1.0 mmol, Example 81, infra) was combined with 2-chloroacetonitrile (0.07 mL, 1.1 mmol, Eastman Kodak, Rochester, N.Y.) and sodium carbonate in anhydrous tetrahydrofuran. The reaction mixture was chilled in an ice bath and sodium iodide (0.16 g, 1.1 mmol) was added. The reaction was allowed to warm to room temperature and stirred overnight, The solvent was removed and the residue was redissolved in dichloromethane and washed with water. The solvent was evaporated and the residue was purified by chromatography on silica gel with ethanol (0-3%) in dichloromethane. The product was dissolved in 20 mL of acetonitrile and stirred for 3 hours with tetraethylammonium fluoride hydrate (0.18 g). The solvent was evaporated and the residue was purified by chromatography on silica gel with ethanol (0-3%) in dichloromethane. Crystallization of the product from acetonitrile gave 37 mg of solid, mp 190°-192° C. Calc for C26H34N4O4:C, 71.86; H, 7.88; N, 12.89. Found: C, 71.83; H, 7.94; N, 12.95. NMR (200 MHz, CDCl3): δ 0.93 (d, J=6 Hz, 3H); 1.15 (d, J=4.7 Hz, 3H); 1.0-1.2 (br m, 6H); 1.79 (t, J=11 Hz, 1H); 2.2-2.4 (m, 5H); 3.2-3.6 (br m, 4H); 3.36 & 3.76 (ABq, J=17.4 Hz, 2H); 5.15 (s, 1H); 6.55 (s, 1H); 6.57 (d, J=8.6 Hz, 1H); 6.73 (d, J=8 Hz, 1H); 7.13 (t, J=7.6 Hz, 1H); 7.28 & 7.42 (ABq, J=8.2 Hz, 4H).

후처리

  1. temperatureThe reaction mixture was chilled in an ice bath
  2. customThe solvent was removed
  3. dissolutionthe residue was redissolved in dichloromethane
  4. washwashed with water
  5. customThe solvent was evaporated
  6. customthe residue was purified by chromatography on silica gel with ethanol (0-3%) in dichloromethane
  7. dissolutionThe product was dissolved in 20 mL of acetonitrile
  8. stirringstirred for 3 hours with tetraethylammonium fluoride hydrate (0.18 g)
  9. customThe solvent was evaporated
  10. customthe residue was purified by chromatography on silica gel with ethanol (0-3%) in dichloromethane
  11. customCrystallization of the product from acetonitrile

출처 및 근거

ORD 기록
ord-3aac6d778a16403ba43b8012d8ee4b0c
출처 데이터셋
uspto-grants-1998_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US05854249

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