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Sodium Carbonate → HCID 86722396, Verbindung

HRID 718797
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 718797
Br[C:2]1[C:10]2[N:9]([C:11]3[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=3)[N:8]=[CH:7][C:6]=2[CH:5]=[C:4]2[C@:18]3([CH2:32][CH3:33])[CH2:26][CH2:25][C@@:24]([C:28]([F:31])([F:30])[F:29])([OH:27])[CH2:23][C@H:19]3[CH2:20][CH2:21][CH2:22][C:3]=12.[CH3:34]B(O)O.C([O-])([O-])=O.[Na+].[Na+].O1CCOCC1>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(Cl)Cl.O>[CH2:32]([C@@:18]12[CH2:26][CH2:25][C@@:24]([C:28]([F:30])([F:31])[F:29])([OH:27])[CH2:23][C@H:19]1[CH2:20][CH2:21][CH2:22][C:3]1[C:4]2=[CH:5][C:6]2[CH:7]=[N:8][N:9]([C:11]3[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=3)[C:10]=2[C:2]=1[CH3:34])[CH3:33]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

7

Edukt 4

HCID 10340Sodium CarbonateHCID 312751,4-DioxaneHCID 139377Methylboronic AcidHCID 86722394HCID 86722394, Verbindung

Produkt 1

HCID 86722396HCID 86722396, Verbindung

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 178418807
HCID 178418807, Verbindung
Katalysator
HCID 962WaterLösungsmittel

Reaktionsbedingungen

Temperatur
80 °C

Versuchsvorschrift

[1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II)-CH2Cl2 adduct (0.012 g, 0.015 mmol) was added to a mixture of (3R,4aR,12bR)-8-bromo-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-3-ol (58, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0393 g, 0.0750 mmol), methylboronic acid (0.0090 g, 0.15 mmol), Na2CO3 (0.020 g, 0.19 mmol), 1,4-dioxane (0.400 mL), and water (0.100 mL) under a nitrogen atmosphere. The reaction vessel was evacuated then back-filled with nitrogen three times. The mixture was warmed to about 80° C. for about 9 h. After cooling to rt, water (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 under reduced pressure. The residue 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. The residue was purified by reverse phase HPLC (Synergy Max-RP column) using a gradient of 10-95% MeCN in aqueous NH4OAc (50 mM). The fractions containing product were combined and concentrated under reduced pressure to remove the organic volatiles. The resulting mixture was frozen then lyophilized to afford (3R,4aR,12bR)-12b-ethyl-9-(4-fluorophenyl)-8-methyl-3-(trifluoromethyl)-1,2,3,4,4a,5,6,7,9,12b-decahydrobenzo[6,7]cyclohepta[1,2-f]indazol-3-ol (59, R1=4-Fluorophenyl, R2=Ethyl, R3=Trifluoromethyl) (0.0119 g, 34% yield) of a fluffy white solid. LC/MS, method 2, Rt=2.85 mM, MS m/z 461 (M+H)+. 1H NMR (400 MHz, DMSO) δ 8.17 (s, 1H), 7.70 (s, 1H), 7.56-7.47 (m, 2H), 7.40-7.31 (m, 2H), 5.84 (bs, 1H), 3.23-3.12 (m, 1H), 2.87-2.73 (m, 1H), 2.42-2.26 (m, 1H), 2.22-1.51 (m, 10H), 2.03 (s, 3H), 1.31-1.11 (m, 2H), 0.46 (t, J=7.4 Hz, 3H).

Aufarbeitung

  1. customThe reaction vessel was evacuated
  2. additionthen back-filled with nitrogen three times
  3. temperatureAfter cooling to rt
  4. additionwater (2 mL) and EtOAc (5 mL) were added
  5. customThe layers were separated
  6. extractionthe aqueous layer was extracted with EtOAc (5 mL)
  7. dry with materialThe combined organics were dried over Na2SO4
  8. filtrationfiltered
  9. concentrationconcentrated under reduced pressure
  10. customThe residue was purified on silica gel (12 g)
  11. additionThe fractions containing product
  12. concentrationconcentrated under reduced pressure
  13. customThe residue was purified by reverse phase HPLC (Synergy Max-RP column)
  14. additionThe fractions containing product
  15. concentrationconcentrated under reduced pressure
  16. customto remove the organic volatiles
  17. temperatureThe resulting mixture was frozen

Quellen und Nachweise

ORD-Eintrag
ord-af8bd4560d92498c9f6864d0beda7028
Quelldatensatz
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09193744B2

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