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4-Methylmorpholine → N-{[4-((2R,3R)-1-(4-fluorophenyl)-3-([2-(4-fluorophenyl)-2-hydroxyethyl]thio}-4-oxoazetidin-2-yl)phenoxy]acetyl}-D-valyl-L-methionine

HRID 254034
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HRID 254034 반응식
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:11](=[O:12])[C@H:10]([S:13][CH2:14][C:15]([C:17]3[CH:22]=[CH:21][C:20]([F:23])=[CH:19][CH:18]=3)=[O:16])[C@H:9]2[C:24]2[CH:41]=[CH:40][C:27]([O:28][CH2:29][C:30]([NH:32][C@@H:33]([C:37]([OH:39])=O)[CH:34]([CH3:36])[CH3:35])=[O:31])=[CH:26][CH:25]=2)=[CH:4][CH:3]=1.Cl.[NH2:43][C@H:44]([C:49]([O:51]C(C)(C)C)=[O:50])[CH2:45][CH2:46][S:47][CH3:48].CN1CCOCC1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.[BH4-].[Na+].C([O-])(=O)C.[NH4+]>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:11](=[O:12])[C@H:10]([S:13][CH2:14][CH:15]([C:17]3[CH:22]=[CH:21][C:20]([F:23])=[CH:19][CH:18]=3)[OH:16])[C@H:9]2[C:24]2[CH:25]=[CH:26][C:27]([O:28][CH2:29][C:30]([NH:32][C@@H:33]([C:37]([NH:43][C@H:44]([C:49]([OH:51])=[O:50])[CH2:45][CH2:46][S:47][CH3:48])=[O:39])[CH:34]([CH3:35])[CH3:36])=[O:31])=[CH:40][CH:41]=2)=[CH:4][CH:3]=1
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참가 물질

7

반응물 6

HCID 79724-Methylmorpholine2회HCID 517165Ammonium AcetateHCID 2733207O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate2회HCID 4311764Sodium borohydrideHCID 13141795h-Met-otbu.hcl2회HCID 66842727
N-([4-((2R,3R)-1-(4-Fluorophenyl)-3-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxoazetidin-2-yl)phenoxy]acetyl}-D-valine

생성물 1

HCID 68424958N-{[4-((2R,3R)-1-(4-fluorophenyl)-3-([2-(4-fluorophenyl)-2-hydroxyethyl]thio}-4-oxoazetidin-2-yl)phenoxy]acetyl}-D-valyl-L-methionine

실험 절차

N-{[4-((2R,3R)-1-(4-Fluorophenyl)-3-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxoazetidin-2-yl)phenoxy]acetyl}-D-valine (13.3 mg, 0.023 mmol), tert-butyl L-methioninate hydrochloride (7.4 mg, 0.031 mmol) and N-methylmorpholine (10 μl, 0.091 mmol) were dissolved in 1 ml. After 5 minutes, TBTU (8.9 mg, 0.028 mmol) was added and the resulting suspension was stirred overnight. Additional tert-butyl L-methioninate hydrochloride (2.1 mg, 0087 mmol), N-methylmorpholine (5 μl, 45 μmol) and TBTU (2.1 mg, 6.54 μmol) were added and the mixture was stirred for 2 h. The formation of the ester was confirmed. MHz 768.1 (M−H) and 770.0 (M+H). The yellow suspension was purified on silica gel (1 g) and eluted with EtOAc:DCM (15:85). The pure fractions were concentrated and formic acid (1.5 ml) was added. The solution was stirred at 50° C. overnight. The solvent was removed under reduced pressure. Toluene was added and removed under reduced pressure. The residue was dissolved in methanol (1 ml) and sodium borohydride (9.9 mg, 0.26 mmol) was added. The resulting reaction mixture was stirred for 10 minutes. Ammonium acetate (18.9 mg) was added and the solvent was removed under reduced pressure. The residue was purified with preparative HPLC on a C8 column. A gradient from 20% to 40% MeCN in 0.1 M ammonium acetate buffer was used as eluent. After lyophilisation, the title compound was obtained as a white solid was obtained (4.6 mg, 28%). 1H-NMR (400 MHz, DMSO-d6): 0.75 (d, 3H), 0.79 (d, 3H), 1.79-1.97 (m, 3H), 1.99 (s, 3H), 2.36-2.44 (m, 2H), 2.86-2.92 (m, 2H), 2.24-4.35 (m, 3H), 4.58 (d, 2H), 4.67-4.76 (m, 1H), 5.03 (d, 0.5H), 5.5 (d, 0.5H), 5.63 (t, 1H), 6.95 (d, 2H), 7.05-7.16 (m, 4H), 7.18-7.24 (m, 2H), 7.30-7.38 (m, 2H), 7.82 (d, 1H), 7.37 (d, 1H). M/z: 714.0 (M−1) and 716.1 (M+H).

후처리

  1. stirringthe mixture was stirred for 2 h
  2. customThe yellow suspension was purified on silica gel (1 g)
  3. washeluted with EtOAc:DCM (15:85)
  4. concentrationThe pure fractions were concentrated
  5. additionformic acid (1.5 ml) was added
  6. stirringThe solution was stirred at 50° C. overnight
  7. customThe solvent was removed under reduced pressure
  8. additionToluene was added
  9. customremoved under reduced pressure
  10. dissolutionThe residue was dissolved in methanol (1 ml)
  11. customThe resulting reaction mixture
  12. stirringwas stirred for 10 minutes
  13. customthe solvent was removed under reduced pressure
  14. customThe residue was purified with preparative HPLC on a C8 column

출처 및 근거

ORD 기록
ord-64024f261510499288c130087f89cbfb
출처 데이터셋
uspto-grants-2011_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07871998B2

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