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Pyridine → (3aR,4S,6R,6aS)-6-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxole-4-carbaldehyde

HRID 1054529
ノート
印刷プレビュー

反応式

HRID 1054529 の反応式
CCN=C=NCCCN(C)C.Cl.[Cl:13][C:14]1[C:15]2[CH:22]=[CH:21][N:20]([C@H:23]3[C@@H:27]4[O:28][C:29]([CH3:32])([CH3:31])[O:30][C@@H:26]4[C@@H:25]([CH2:33][OH:34])[CH2:24]3)[C:16]=2[N:17]=[CH:18][N:19]=1.N1C=CC=CC=1.C(O)(C(F)(F)F)=O>CS(C)=O.CCOC(C)=O>[Cl:13][C:14]1[C:15]2[CH:22]=[CH:21][N:20]([C@H:23]3[C@@H:27]4[O:28][C:29]([CH3:31])([CH3:32])[O:30][C@@H:26]4[C@@H:25]([CH:33]=[O:34])[CH2:24]3)[C:16]=2[N:17]=[CH:18][N:19]=1
参加物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 1049PyridineHCID 6422Trifluoroacetic acidHCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochloride2 回HCID 76844447((3aR,4R,6R,6aS)-6-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methanol

生成物 1

HCID 86705747
(3aR,4S,6R,6aS)-6-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxole-4-carbaldehyde

試薬・触媒・溶媒 2

HCID 679Dimethyl Sulfoxide溶媒HCID 8857Ethyl Acetate溶媒

実験手順

EDC.HCl (1.17 g, 6.11 mmol) was added to a solution of [(3aR,4R,6R,6aS)-6-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2-dimethylhexahydrocyclopenta[d][1,3]dioxol-4-yl]methanol (0.66 g, 2.04 mmol) in anhydrous DMSO (11 ml) and stirred at RT. Pyridine (0.33 ml, 4.08 mmol) followed by TFA (0.15 ml, 2.04 mmol) were added to the reaction mixture and stirred at RT (the reaction mixture becomes a slightly yellow solution). The reaction monitored by LCMS. The reaction mixture becomes dark brown after 30 mins. After 1.5 hrs, a further aliquot of EDC.HCl (583 mg, 3.06 mmol) was added and allowed to stir for a further 1.5 hrs at RT. The reaction mixture was diluted with EtOAc (50 ml). This was washed with brine (2×50 ml), dried over Na2SO4 and evaporated in vacuo. The crude product was absorbed onto silica gel (3 ml) placed onto a silica column and purified eluting with EtOAc/heptanes (4/6) to yield a colorless oil (260 mg 40%); MS (ESI+) for C15H16ClN3O3 m/z 1 [M+H]+, 321.90; HPLC purity>95% (ret. time, 1.72 min). 1H NMR (250 MHz, CHLOROFORM-d) δ ppm 1.28-1.46 (3H, m), 1.54-1.77 (3H, m), 2.27-2.97 (2H, m), 3.17 (1H, td, J=8.72, 4.34 Hz), 4.82-5.13 (2H, m), 5.13-5.39 (1H, m), 6.45-6.84 (1H, m), 7.03-7.26 (1H, m), 8.47-8.86 (1H, m), 9.86 (1H, s).

後処理

  1. additionwere added to the reaction mixture
  2. stirringstirred at RT (the reaction mixture
  3. waitAfter 1.5 hrs
  4. stirringto stir for a further 1.5 hrs at RT
  5. washThis was washed with brine (2×50 ml)
  6. dry with materialdried over Na2SO4
  7. customevaporated in vacuo
  8. customThe crude product was absorbed onto silica gel (3 ml)
  9. custompurified
  10. washeluting with EtOAc/heptanes (4/6)
  11. customto yield a colorless oil (260 mg 40%)
  12. customHPLC purity>95% (ret. time, 1.72 min)

出典と根拠

ORDレコード
ord-0a1a19a9eb1a4a31a1bfecac8ed09cda
出典データセット
uspto-grants-2016_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09394310B2

反応ノート

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