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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Formaldehyde → (S)-3-(3,4-difluorophenyl)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-6,6,8-trimethyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide

HRID 75123
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HRID 75123 반응식
[F:1][C:2]1[CH:3]=[C:4]([C:9]2[N:13]3[CH2:14][C:15]([CH3:20])([CH3:19])[CH2:16][NH:17][CH2:18][C:12]3=[C:11]([C:21]([NH:23][C@@H:24]([C:29]([CH3:32])([CH3:31])[CH3:30])[C:25]([NH:27][CH3:28])=[O:26])=[O:22])[N:10]=2)[CH:5]=[CH:6][C:7]=1[F:8].C=O.[C:35]([O-])(=O)C.[K+].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C([O-])(O)=O.[Na+]>C1COCC1.C(Cl)Cl>[F:1][C:2]1[CH:3]=[C:4]([C:9]2[N:13]3[CH2:14][C:15]([CH3:20])([CH3:19])[CH2:16][N:17]([CH3:35])[CH2:18][C:12]3=[C:11]([C:21]([NH:23][C@@H:24]([C:29]([CH3:32])([CH3:31])[CH3:30])[C:25]([NH:27][CH3:28])=[O:26])=[O:22])[N:10]=2)[CH:5]=[CH:6][C:7]=1[F:8]
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참가 물질

8

반응물 5

HCID 712FormaldehydeHCID 516892Sodium BicarbonateHCID 517044Potassium AcetateHCID 5049666Sodium triacetoxyborohydrideHCID 66660428(S)-3-(3,4-difluorophenyl)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-6,6-dimethyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide

생성물 1

HCID 66660458
(S)-3-(3,4-difluorophenyl)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-6,6,8-trimethyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
수율 9%

시약·촉매·용매 2

HCID 6344Dichloromethane용매HCID 8028Tetrahydrofuran용매

실험 절차

The product from step 2 above (181 mg, 0.23 mmol) was dissolved in 2 mL of THF and treated sequentially with 37% aqueous formaldehyde (63 μL, 2.30 mmol) and potassium acetate (45 mg, 0.46 mmol) and the mixture stirred for 10 minutes. Sodium triacetoxyborohydride (146 mg, 0.69 mmol) was added and stirring continued for 1.5 hours. The reaction was quenced by the addition of 5 mL of saturated aqueous NaHCO3 and 10 mL of DCM was added. The layers were separated and the aqueous layer was extracted with 10 mL of DCM. The combined organic phases were dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by column chromatography (ISCO RediSep-4, gradient elution 0%-20% EtOH:acetonitrile). The residue was lyophilized from aqueous acetonitrile to give 85 mg (9% yield) of (S)-3-(3,4-difluorophenyl)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-6,6,8-trimethyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide as a white powder. LCMS (+ESI) m/z: 462.3 [MH]+1. 1H-NMR (DMSO d6) δ 8.07 (m, 1H), 7.64-7.48 (m, 3H), 7.35-7.28 (m, 1H), 5.06-4.32 (bs, 2H), 4.24 (d, 1H), 3.91-3.66 (m, 2H), 2.52 (d, 3H), 2.40-2.32 (m, 2H), 2.27 (s, 3H), 1.08 (s, 9H), 0.85 (s, 9H), 0.66 (s, 3H), 0.59 (s, 3H).

후처리

  1. stirringstirring
  2. waitcontinued for 1.5 hours
  3. additionwas added
  4. customThe layers were separated
  5. extractionthe aqueous layer was extracted with 10 mL of DCM
  6. dry with materialThe combined organic phases were dried over Na2SO4
  7. filtrationfiltered
  8. concentrationconcentrated in vacuo
  9. customThe residue was purified by column chromatography (ISCO RediSep-4, gradient elution 0%-20% EtOH:acetonitrile)

출처 및 근거

ORD 기록
ord-3e0ce4f89a064e19b6e95b8946159126
출처 데이터셋
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08835422B2

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