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Pyridine → HCID 86722405, 화합물

HRID 718801
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HRID 718801 반응식
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]
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참가 물질

10

반응물 6

HCID 1049PyridineHCID 24386Thionyl ChlorideHCID 82029Methyl morpholine oxideHCID 86722395HCID 86722395, 화합물HCID 86722406HCID 86722406, 화합물2회HCID 86722407HCID 86722407, 화합물2회

생성물 1

HCID 86722405
HCID 86722405, 화합물
수율 19%

시약·촉매·용매 3

HCID 962Water용매2회HCID 1140Toluene용매HCID 8028Tetrahydrofuran용매

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온도
80 °C

실험 절차

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).

후처리

  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

출처 및 근거

ORD 기록
ord-b029c454f38440c9b4d5a3324ca80123
출처 데이터셋
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09193744B2

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