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Sodium Carbonate → HCID 86722396、化合物

HRID 718797
ノート
印刷プレビュー

反応式

HRID 718797 の反応式
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]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 10340Sodium CarbonateHCID 312751,4-DioxaneHCID 139377Methylboronic AcidHCID 86722394HCID 86722394、化合物

生成物 1

HCID 86722396HCID 86722396、化合物

試薬・触媒・溶媒 2

HCID 178418807HCID 178418807、化合物触媒
HCID 962
Water
溶媒

反応条件

温度
80 °C

実験手順

[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).

後処理

  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

出典と根拠

ORDレコード
ord-af8bd4560d92498c9f6864d0beda7028
出典データセット
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09193744B2

反応ノート

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