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Acetic Acid → HCID 66649526, 화합물

HRID 420289
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HRID 420289 반응식
[C:1]([O:5][C:6]([N:8]1[C@@H:16]2[C@H:11]([C@H:12]([CH2:17][C:18]3[CH:23]=[CH:22][C:21]([NH:24][C:25]([O:27][CH2:28][C:29]4[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=4)=[O:26])=[C:20]([F:35])[CH:19]=3)[CH2:13][S:14][CH2:15]2)[O:10][C:9]1([CH3:37])[CH3:36])=[O:7])([CH3:4])([CH3:3])[CH3:2].CC(O)=[O:40].OO.[O-]S([O-])(=S)=O.[Na+].[Na+]>C1COCC1>[C:1]([O:5][C:6]([N:8]1[C@@H:16]2[C@H:11]([C@H:12]([CH2:17][C:18]3[CH:23]=[CH:22][C:21]([NH:24][C:25]([O:27][CH2:28][C:29]4[CH:30]=[CH:31][CH:32]=[CH:33][CH:34]=4)=[O:26])=[C:20]([F:35])[CH:19]=3)[CH2:13][S@:14](=[O:40])[CH2:15]2)[O:10][C:9]1([CH3:37])[CH3:36])=[O:7])([CH3:4])([CH3:2])[CH3:3]
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6

반응물 4

HCID 176Acetic AcidHCID 784Hydrogen PeroxideHCID 24477Sodium ThiosulfateHCID 68556594HCID 68556594, 화합물

생성물 1

HCID 66649526HCID 66649526, 화합물

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매

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온도
25 °C

실험 절차

To a solution of (3aR*,7S*,7aS*)-7-(4-benzyloxycarbonylamino-3-fluoro-benzyl)-2,2-dimethyl-tetrahydro-1-oxa-5-thia-3-aza-indene-3-carboxylic acid tert-butyl ester (54.1 g, 102 mmol) in THF (500 mL) was added AcOH (200 mL) and H2O2 (27.8 g, 50% in H2O, 408 mmol) at 0-5° C. and the reaction mixture was stirred for 16 h at 25° C. The reaction mixture was slowly added to a cold 25% aq. Na2S2O3 solution, stirred for 3 h at 0-5° C. and extracted with EtOAc. Combined organic layers were washed with water, saturated K2CO3 solution and brine, dried over MgSO4, filtered and evaporated. The crude product was filtered through a short plug of ammonia deactivated silicagel and the title compound was obtained as a 3:2 mixture of the (3aR*,5R*,7S*,7aS*)- and (3aR*,5S*,7S*,7aS*)-diastereoisomer after crystallization from Et2O-hexane: TLC (EtOAc-MeOH 19:1) Rf=0.51; HPLC RtA=2.34 min and 2.38 min; ESIMS [M+H]+=547. Separation of the racemic 3:2 mixture on Chiralpak IC (heptene-EtOH 85:15) and on Chiralpak AD-I (hexane-EtOH-CHCl3 80:10:10) provided the diastereoisomers (3aR,5R,7S,7aS)-7-(4-benzyloxycarbonylamino-3-fluoro-benzyl)-2,2-dimethyl-5-oxo-hexa-hydro-1-oxa-5lambda*4*-thia-3-aza-indene-3-carboxylic acid tert-butyl ester (peak 1 on Chiralpak IC) in >98% ee: [α]D−21.5° (c 1, CHCl3); 1H NMR (600 MHz, DMSO-d6): δ 9.43 (s, 1H), 7.56 (s, 1H), 7.40 (m, 4H), 7.33 (t, 1H), 7.08 (d, 1H), 6.99 (d, 1H), 5.14 (s, 2H), 3.6-3.8 (m, 2H), 3.40 (t, 1H), 2.92 (m, 2H), 2.6-2.8 (m, 3H), 2.37 (t, 1H), 1.55 (s, 3H), 1.50 (s, 3H), 1.41 (s, 9H) and (3aR,5S,7S,7aS)-7-(4-benzyloxycarbonylamino-3-fluoro-benzyl)-2,2-di-methyl-5-oxo-hexahydro-1-oxa-5lambda*4*-thia-3-aza-indene-3-carboxylic acid tert-butyl ester (peak 2 on Chiralpak IC): 1H NMR (600 MHz, DMSO-d6): δ 9.44 (s, 1H), 7.57 (s, 1H), 7.40 (m, 4H), 7.35 (t, 1H), 7.08 (d, 1H), 6.99 (d, 1H), 5.14 (s, 2H), 3.9-4.2 (m, 1H), 3.65 (t, 1H), 2.5-3.5 (m, 6H), 2.25 (m, 1H), 1.51 (s, 6H), 1.42 (s, 9H) followed by the (3aS,5R,7R,7aR)- and (3aS,5S,7R,7aR)-diastereoisomers (peak 3 and peak 4).

후처리

  1. stirringstirred for 3 h at 0-5° C.
  2. extractionextracted with EtOAc
  3. washCombined organic layers were washed with water, saturated K2CO3 solution and brine
  4. dry with materialdried over MgSO4
  5. filtrationfiltered
  6. customevaporated
  7. filtrationThe crude product was filtered through a short plug of ammonia deactivated silicagel

출처 및 근거

ORD 기록
ord-d4ba2029460c4fd683d60871cbac9443
출처 데이터셋
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08093406B2

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