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

Hydrochloric Acid → HCID 178505096, 화합물

HRID 705390
노트
인쇄 미리보기

반응식

HRID 705390 반응식
[CH:1]1([C:4]2[C:5]([N:25]([S:33]([CH3:36])(=[O:35])=[O:34])[CH2:26][CH2:27][CH2:28]/[C:29](=[N:31]/[OH:32])/[NH2:30])=[CH:6][C:7]3[O:11][C:10]([C:12]4[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=4)=[C:9]([C:19]4[NH:20][CH:21]=[CH:22][N:23]=4)[C:8]=3[CH:24]=2)[CH2:3][CH2:2]1.[C:37](N1C=CN=C1)(N1C=CN=C1)=[S:38].N12CCCN=C1CCCCC2.Cl>C(#N)C.C(OCC)(=O)C.O>[CH:1]1([C:4]2[C:5]([N:25]([CH2:26][CH2:27][CH2:28][C:29]3[NH:30][C:37](=[S:38])[O:32][N:31]=3)[S:33]([CH3:36])(=[O:35])=[O:34])=[CH:6][C:7]3[O:11][C:10]([C:12]4[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=4)=[C:9]([C:19]4[NH:20][CH:21]=[CH:22][N:23]=4)[C:8]=3[CH:24]=2)[CH2:3][CH2:2]1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 313Hydrochloric AcidHCID 802641,1'-ThiocarbonyldiimidazoleHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 89955243HCID 89955243, 화합물

생성물 1

HCID 178505096HCID 178505096, 화합물수율 80%

시약·촉매·용매 3

HCID 962Water
용매
HCID 6342Acetonitrile용매
HCID 8857Ethyl Acetate용매

실험 절차

In a 5-mL round bottom flask, a solution of Example 176 (25 mg, 0.049 mmol), 1,1′-thiocarbonyldiimidazole (13.75 mg, 0.073 mmol), and 1,8-diazabicyclo[5.4.0]undec-7-ene (30.1 μL, 0.195 mmol) in anhydrous acetonitrile (490 μL) was stirred under nitrogen at 25° C. for 2 hours. The reaction was diluted with ethyl acetate (50 mL) and H2O (10 mL), and the pH was adjusted to ˜3 with 1 N aqueous HCl. The layers were separated, and the organic phase was washed with brine (10 mL), dried over anhydrous MgSO4, filtered, and concentrated by rotary evaporation. The crude material was purified by SiO2 flash chromatography (Alltech Extract-Clean™ column, 10 g bed) eluting with a step gradient of 5% to 7.5% methanol/CH2Cl2 to afford the title compound as a yellow solid (22 mg, 0.039 mmol, 80%). 1H NMR (400 MHz, DMSO-d6) δ ppm 0.50-0.62 (m, 1H), 0.81-0.91 (m, 1H), 0.94-1.04 (m, 2H), 1.73-1.89 (m, 2H), 2.34-2.42 (m, 1H), 2.56-2.66 (m, 2H), 3.17 (s, 3H), 3.66-3.85 (m, 2H), 7.10 (s, 1H), 7.35 (t, J=8.89 Hz, 2H), 7.40 (s, 2H), 7.90 (s, 1H), 7.95 (dd, J=8.08, 5.80 Hz, 2H); MS (ESI+) m/z 554 (M+H)+, 1107 (2M+H)+; MS (ESI−) m/z 552 (M−H)−, 1105 (2M−H)−.

후처리

  1. customThe layers were separated
  2. washthe organic phase was washed with brine (10 mL)
  3. dry with materialdried over anhydrous MgSO4
  4. filtrationfiltered
  5. concentrationconcentrated by rotary evaporation
  6. customThe crude material was purified by SiO2 flash chromatography (Alltech Extract-Clean™ column, 10 g bed)
  7. washeluting with a step gradient of 5% to 7.5% methanol/CH2Cl2

출처 및 근거

ORD 기록
ord-8b88126991364076a1a785eafc40b8fb
출처 데이터셋
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09173887B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트