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Trifluoroacetic acid → [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate

HRID 1529536
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HRID 1529536 반응식
FC(F)(F)C(O)=O.[C:8]([O:12][C:13](=[O:55])[CH:14]([NH:21][S:22]([C:25]1[CH:26]=[C:27]([CH:52]=[CH:53][CH:54]=1)[C:28]([O:30][C@H:31]([C:42]1[CH:47]=[CH:46][C:45]([O:48][CH3:49])=[C:44]([O:50][CH3:51])[CH:43]=1)[CH2:32][C:33]1[C:38]([Cl:39])=[CH:37][N+:36]([O-:40])=[CH:35][C:34]=1[Cl:41])=[O:29])(=[O:24])=[O:23])[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)([CH3:11])(C)[CH3:9].Cl[C:57]1[CH:58]=[N+:59]([O-])[CH:60]=[C:61](Cl)C=1C[C@@H](C1C=CC(OC)=C(OC)C=1)OC(C1C=C(S(NC(C2C=CC=CC=2)C(O)=O)(=O)=O)C=CC=1)=O.C1(N=C=NC2CCCCC2)CCCCC1.O.ON1C2C=CC=CC=2N=N1.N12CCC(CC1)[C@@H](O)C2>ClCCl.C1COCC1.C1(C)C=CC=CC=1>[O:55]=[C:13]([O:12][C@@H:8]1[CH:9]2[CH2:61][CH2:60][N:59]([CH2:58][CH2:57]2)[CH2:11]1)[CH:14]([NH:21][S:22]([C:25]1[CH:26]=[C:27]([CH:52]=[CH:53][CH:54]=1)[C:28]([O:30][C@H:31]([C:42]1[CH:47]=[CH:46][C:45]([O:48][CH3:49])=[C:44]([O:50][CH3:51])[CH:43]=1)[CH2:32][C:33]1[C:34]([Cl:41])=[CH:35][N+:36]([O-:40])=[CH:37][C:38]=1[Cl:39])=[O:29])(=[O:24])=[O:23])[C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=1
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

10

반응물 6

HCID 6422Trifluoroacetic acidHCID 10868DicyclohexylcarbodiimideHCID 914043-Quinuclidinol, (-)-HCID 27960291-Hydroxybenzotriazole hydrateHCID 86720695[(1S)-2-(3,5-Dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[(2-tert-butoxy-2-oxo-1-phenyl-ethyl)sulfamoyl]benzoate
HCID 90186645
2-[[3-[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]sulfonylamino]-2-phenyl-acetic acid

생성물 1

HCID 90186538[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate

시약·촉매·용매 3

HCID 1140Toluene용매HCID 6344Dichloromethane용매HCID 8028Tetrahydrofuran용매

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온도
0 °C

실험 절차

Trifluoroacetic acid (5.0 mL) was added to a stirred solution of [(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[(2-tert-butoxy-2-oxo-1-phenyl-ethyl)sulfamoyl]benzoate (1.0 g, 1.39 mmol) in dichloromethane (5.0 mL) at 0° C., and stirring was maintained at 0° C. for 2.5 hours. The reaction mixture was then stirred at ambient temperature for 30 minutes, after which time toluene (50 mL) was added and the solvent removed under reduced pressure to yield a yellow solid, inferred as the intermediate 2-[[3-[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]sulfonylamino]-2-phenyl-acetic acid. The crude was subsequently dissolved in THF (20 mL), and N,N′-dicyclohexylcarbodiimide (431 mg, 2.09 mmol), 1-hydroxybenzotriazole hydrate (282 mg, 2.09 mmol) and (R)-quinuclidin-3-ol (355 mg, 2.79 mmol) were sequentially added. The resulting reaction mixture was stirred at ambient temperature for 18 hours, after which time the reaction mixture was filtered through a pad of Celite®, washing with tetrahydrofuran (10 mL). The filtrate was concentrated under reduced pressure and the resulting crude was partitioned between ethyl acetate (20 mL) and water (10 mL), the organic phases were dried over magnesium sulfate and concentrated under reduced pressure. The resulting crude was triturated in diethyl ether, and final purification was achieved by preparative HPLC and subsequent SFC to afford the title compound as a pale yellow solid (17.9 mg, de=100%).

후처리

  1. stirringThe reaction mixture was then stirred at ambient temperature for 30 minutes
  2. customthe solvent removed under reduced pressure
  3. customto yield a yellow solid
  4. customThe resulting reaction mixture
  5. stirringwas stirred at ambient temperature for 18 hours
  6. filtrationafter which time the reaction mixture was filtered through a pad of Celite®
  7. washwashing with tetrahydrofuran (10 mL)
  8. concentrationThe filtrate was concentrated under reduced pressure
  9. customthe resulting crude was partitioned between ethyl acetate (20 mL) and water (10 mL)
  10. dry with materialthe organic phases were dried over magnesium sulfate
  11. concentrationconcentrated under reduced pressure
  12. customThe resulting crude was triturated in diethyl ether
  13. customfinal purification

출처 및 근거

ORD 기록
ord-c0070199bb77434f97b632030e9f52cc
출처 데이터셋
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09090606B2

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