홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

3-Aminopyridine → (4s)-N-Pyridin-3-yl-1-azatricyclo[3.3.1.13,7]decan-4-amine bis(4-methylbenzenesulfonate) hemihydrate

HRID 878451
노트
인쇄 미리보기

반응식

HRID 878451 반응식
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([NH2:7])[CH:2]=1.[N:8]12[CH2:17][CH:12]3[CH2:13][CH:14]([CH2:16][CH:10]([C:11]3=[O:18])[CH2:9]1)[CH2:15]2.S([O-])([O-])(=O)=O.[Na+].[Na+].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].O.[CH3:41][C:42]1[CH:47]=[CH:46][C:45]([S:48]([OH:51])(=[O:50])=[O:49])=[CH:44][CH:43]=1>C(O)(=O)C.CCO.C(OCC)(=O)C>[OH2:18].[CH3:41][C:42]1[CH:43]=[CH:44][C:45]([S:48]([OH:51])(=[O:50])=[O:49])=[CH:46][CH:47]=1.[CH3:41][C:42]1[CH:43]=[CH:44][C:45]([S:48]([OH:51])(=[O:50])=[O:49])=[CH:46][CH:47]=1.[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([NH:7][C@@H:11]2[CH:12]3[CH2:17][N:8]4[CH2:15][CH:14]([CH2:16][CH:10]2[CH2:9]4)[CH2:13]3)[CH:2]=1.[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([NH:7][C@@H:11]2[CH:12]3[CH2:17][N:8]4[CH2:15][CH:14]([CH2:16][CH:10]2[CH2:9]4)[CH2:13]3)[CH:2]=1.[CH3:41][C:42]1[CH:43]=[CH:44][C:45]([S:48]([OH:51])(=[O:50])=[O:49])=[CH:46][CH:47]=1.[CH3:41][C:42]1[CH:43]=[CH:44][C:45]([S:48]([OH:51])(=[O:50])=[O:49])=[CH:46][CH:47]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 5

HCID 100093-AminopyridineHCID 24436Sodium SulfateHCID 1426421-Azatricyclo(3.3.1.1,3,7)decan-4-oneHCID 521998p-Toluenesulfonic acid monohydrateHCID 5049666Sodium triacetoxyborohydride

생성물 1

HCID 131730068
(4s)-N-Pyridin-3-yl-1-azatricyclo[3.3.1.13,7]decan-4-amine bis(4-methylbenzenesulfonate) hemihydrate

시약·촉매·용매 3

HCID 176Acetic Acid용매HCID 702Ethanol용매HCID 8857Ethyl Acetate용매

실험 절차

Pyridine-3-amine (143 mg, 1.52 mmol) was added to a solution of 1-azatricyclo[3.3.1.13,7]decan-4-one (151 mg, 1.00 mmol) in acetic acid (5 mL). Anhydrous sodium sulfate (1.82 g, 12.8 mmol) was added, and the mixture was stirred at room temperature. After 10 minutes, sodium triacetoxyborohydride (412 mg, 1.94 mmol) was added and the mixture was stirred at room temperature for 10 hours. The reaction mixture was filtered through diatomaceous earth with a chloroform (5 mL) rinse. The filtrate was concentrated under vacuum, and the residue was purified by flash chromatography on silica (eluted with chloroform-methanol-concentrated ammonium hydroxide, 90:10:1) to provide a colorless gum. This was combined with 4-methylbenzenesulfonic acid monohydrate (29 mg) in a boiling mixture of ethyl acetate (5 mL) and EtOH (0.5 mL) and cooled to room temperature. After 30 hours, the product was collected by filtration, washed with ethyl acetate (2 mL) and dried under vacuum to provide the titled compound: 1H NMR (300 MHz, methanol-D4) δ 1.91-2.00 (m, 3H), 2.14-2.33 (m, 5H), 2.36 (s, 6H), 3.57 (s, 2H), 3.69 (s, 4H), 4.03 (s, 1H), 7.23 (d, J=7.9 Hz, 4H), 7.70 (d, J=8.3 Hz, 4H), 7.72-7.77 (m, 1H), 7.81-7.87 (m, 1H), 8.01 (d, J=5.6 Hz, 1H), 8.18 ppm (d, J=2.8 Hz, 1H): MS (DCI/NH3) m/z 230 (M+H)+; Anal. Calcd for C14H19N3.2C7H8O3S.0.5H2O: C, 57.71; H, 6.23; N, 7.21. Found: C, 57.78; H, 6.03; N, 7.19.

후처리

  1. stirringthe mixture was stirred at room temperature for 10 hours
  2. filtrationThe reaction mixture was filtered through diatomaceous earth with a chloroform (5 mL)
  3. washrinse
  4. concentrationThe filtrate was concentrated under vacuum
  5. customthe residue was purified by flash chromatography on silica (eluted with chloroform-methanol-concentrated ammonium hydroxide, 90:10:1)
  6. customto provide a colorless gum
  7. temperaturecooled to room temperature
  8. waitAfter 30 hours
  9. filtrationthe product was collected by filtration
  10. washwashed with ethyl acetate (2 mL)
  11. customdried under vacuum

출처 및 근거

ORD 기록
ord-6703755523d34d05be55328b5f0bf27c
출처 데이터셋
uspto-grants-2015_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08987453B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트