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Pyridine → HCID 86722405, Verbindung

HRID 718801
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 718801
S(Cl)(Cl)=O.[CH2:5]([C@@:7]12[CH2:31][CH2:30][C@@:29]([C:33]([F:36])([F:35])[F:34])([OH:32])[CH2:28][C@H:8]1[CH2:9][CH2:10][CH2:11][C:12]1[C:13]2=[CH:14][C:15]2[CH:16]=[N:17][N:18]([C:21]3[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=3)[C:19]=2[CH:20]=1)[CH3:6].N1C=CC=CC=1.C([C@@]12CCC(C(F)(F)F)=C[C@H]1CCCC1C2=CC2C=NN(C3C=CC(F)=CC=3)C=2C=1)C.C([C@@]12CC=C(C(F)(F)F)C[C@H]1CCCC1C2=CC2C=NN(C3C=CC(F)=CC=3)C=2C=1)C.C[N+]1([O-])CC[O:109]CC1>O.C1COCC1.C1(C)C=CC=CC=1>[CH2:5]([C@@:7]12[CH2:31][C@H:30]([OH:109])[C@:29]([C:33]([F:36])([F:35])[F:34])([OH:32])[CH2:28][C@H:8]1[CH2:9][CH2:10][CH2:11][C:12]1[C:13]2=[CH:14][C:15]2[CH:16]=[N:17][N:18]([C:21]3[CH:22]=[CH:23][C:24]([F:27])=[CH:25][CH:26]=3)[C:19]=2[CH:20]=1)[CH3:6]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

10

Edukt 6

HCID 1049PyridineHCID 24386Thionyl ChlorideHCID 82029Methyl morpholine oxideHCID 86722395HCID 86722395, VerbindungHCID 86722406HCID 86722406, Verbindung2×HCID 86722407HCID 86722407, Verbindung2×

Produkt 1

HCID 86722405HCID 86722405, VerbindungAusbeute 19 %

Reagenzien, Katalysatoren, Lösungsmittel 3

HCID 962WaterLösungsmittel2×HCID 1140TolueneLösungsmittelHCID 8028TetrahydrofuranLösungsmittel

Reaktionsbedingungen

Temperatur
80 °C

Versuchsvorschrift

Thionyl chloride (0.120 mL, 1.645 mmol) was added dropwise to a solution of (3R,4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,9,12b-decahydrobenzo[6,7]cyclohepta[1,2-f]indazol-3-ol (11, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0720 g, 0.161 mmol), pyridine (0.200 mL, 2.473 mmol), and toluene (0.300 mL) under a nitrogen atmosphere. The mixture was warmed to about 80° C. After about 4 h, the mixture was allowed to cool to rt. The volatiles were removed under reduced pressure. Saturated aq. NaHCO3 (2 mL) and EtOAc (5 mL) were added. The layers were separated and the aqueous layer was extracted with EtOAc (5 mL). The combined organics were dried over Na2SO4, filtered, and concentrated. The residue was purified on silica gel (80 g) using a gradient of 0-10% EtOAc in heptane. The fractions containing product were combined and concentrated under reduced pressure to afford a 2:1 mixture of (4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4a,5,6,7,9,12b-octahydrobenzo[6,7]cyclohepta[1,2-f]indazole (66, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) and (4 aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,4,4a,5,6,7,9,12b-octahydrobenzo[6,7]cyclohepta[1,2-f]indazole (65, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0599 g, 0.140 mmol) as a light yellow film. LC/MS, method 3, Rt=3.23 min, MS m/z 429 (M+H)+. Potassium osmate dihydrate (0.0040 g, 0.011 mmol) was added in one portion to a biphasic solution of a 2:1 mixture of (4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4a,5,6,7,9,12b-octahydrobenzo[6,7]cyclohepta[1,2-f]indazole (66, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) and (4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,4,4a,5,6,7,9,12b-octahydrobenzo[6,7]cyclohepta[1,2-f]indazole (65, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0560 g, 0.131 mmol), THF (1.0 mL), and water (0.50 mL). NMO (0.046 g, 0.392 mmol) was added in one portion. After about 16 h, the mixture was warmed to about 40° C. After about 33 h, the mixture was allowed to cool to rt. Water (3 mL) was added. The solution was extracted with DCM (2×5 mL). The combined organics were dried over Na2SO4, filtered, and concentrated under reduced pressure. The material was dissolved in DCM/MeOH and 0.4 g of silica gel was added. The volatiles were removed under reduced pressure. The resulting solid was purified on silica gel (12 g) using a gradient of 0-20% EtOAc in heptane. The fractions containing product were combined and concentrated under reduced pressure to afford (2S,3R,4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,9,12b-decahydrobenzo[6,7]cyclohepta[1,2-f]indazole-2,3-diol (67, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0116 g, 19% yield) as an ivory solid. LC/MS, method 2, Rt=2.75 min, MS m/z 463 (M+H)+. 1H NMR (400 MHz, DMSO) δ 8.32 (s, 1H), 7.85 (s, 1H), 7.84-7.76 (m, 2H), 7.56 (s, 1H), 7.46-7.35 (m, 2H), 5.52 (s, 1H), 4.90 (d, J=6.7 Hz, 1H), 3.90-3.79 (m, 1H), 3.22-3.09 (m, 1H), 3.00-2.89 (m, 1H), 2.24-2.06 (m, 3H), 2.06-1.94 (m, 1H), 1.92-1.70 (m, 2H), 1.69-1.51 (m, 4H), 1.40-1.20 (m, 1H), 0.45 (t, J=7.3 Hz, 3H).

Aufarbeitung

  1. temperatureto cool to rt
  2. customThe volatiles were removed under reduced pressure
  3. additionSaturated aq. NaHCO3 (2 mL) and EtOAc (5 mL) were added
  4. customThe layers were separated
  5. extractionthe aqueous layer was extracted with EtOAc (5 mL)
  6. dry with materialThe combined organics were dried over Na2SO4
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customThe residue was purified on silica gel (80 g)
  10. additionThe fractions containing product
  11. concentrationconcentrated under reduced pressure
  12. customto afford
  13. waitAfter about 16 h
  14. temperaturethe mixture was warmed to about 40° C
  15. waitAfter about 33 h
  16. temperatureto cool to rt
  17. extractionThe solution was extracted with DCM (2×5 mL)
  18. dry with materialThe combined organics were dried over Na2SO4
  19. filtrationfiltered
  20. concentrationconcentrated under reduced pressure
  21. dissolutionThe material was dissolved in DCM/MeOH
  22. addition0.4 g of silica gel was added
  23. customThe volatiles were removed under reduced pressure
  24. customThe resulting solid was purified on silica gel (12 g)
  25. additionThe fractions containing product
  26. concentrationconcentrated under reduced pressure

Quellen und Nachweise

ORD-Eintrag
ord-b029c454f38440c9b4d5a3324ca80123
Quelldatensatz
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09193744B2

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