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3,3-Dimethyl-1-butyne → HCID 86700848, 화합물

HRID 881746
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HRID 881746 반응식
[CH2:1]([O:3][C:4]([C:6]1([C:20]([O:22][CH2:23][CH3:24])=[O:21])[CH2:11][CH2:10][C:9](OS(C(F)(F)F)(=O)=O)=[CH:8][CH2:7]1)=[O:5])[CH3:2].[Cl:25][C:26]1[CH:31]=[CH:30][C:29](OB(O)O)=[CH:28][CH:27]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].C(C#C)(C)(C)C>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.C(COC)OC.C(O)C>[CH2:1]([O:3][C:4]([C:6]1([C:20]([O:22][CH2:23][CH3:24])=[O:21])[CH2:11][CH2:10][C:9]([C:29]2[CH:30]=[CH:31][C:26]([Cl:25])=[CH:27][CH:28]=2)=[CH:8][CH2:7]1)=[O:5])[CH3:2]
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참가 물질

8

반응물 4

HCID 135123,3-Dimethyl-1-butyneHCID 62657Potassium Phosphate, TribasicHCID 17810664p-Chlorophenylboric acidHCID 86692328HCID 86692328, 화합물

생성물 1

HCID 86700848HCID 86700848, 화합물수율 76.4%

시약·촉매·용매 3

HCID 178418807
HCID 178418807, 화합물
촉매
HCID 702Ethanol용매
HCID 80711,2-Dimethoxyethane용매

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온도
80 °C

실험 절차

A 100 ml heavy wall round bottom flask was charged with the crude intermediate 4-trifluoromethanesulfonyloxy-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester (4.0 g, 80% purity, 8.55 mmol, 1.0 equiv) from last step, PdCl2(dppf)-CH2Cl2 adduct (0.628 g, 0.769 mmol, 0.09 equiv), 4-chloro-phenylboric acid (2.67 g, 17.1 mmol, 2.0 equiv), tripotassium phosphate (4.54 g, 21.37 mmol, 2.5 equiv), ethanol (8 ml), dimethoxyethane (32.0 ml) and t-butyl acetylene (7.9 g, 97 mmol, 2.0 equiv). The flask was sealed, flushed with nitrogen for three times and stirred at 80° C. for 16 hours. After cooled at room temperature, the reaction mixture was filtered and washed with ethyl acetate (20 ml). The filtrate was concentrated under vacuum and the residue was purified by chromatography (heptanes/ethyl acetate 2/1) to give 4-(4-chloro-phenyl)-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester (2.2 g, 76%) as colorless oil. 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 1.27 (t, J=8.00 Hz, 6H) 2.29 (t, J=6.38 Hz, 2H) 2.46 (td, J=6.25, 2.02 Hz, 2H) 2.65-2.85 (m, 2H) 4.21 (q, J=8.00 Hz, 4H) 6.07 (m, 1H) 7.26 (s, 4H).

후처리

  1. customThe flask was sealed
  2. customflushed with nitrogen for three times
  3. temperatureAfter cooled at room temperature
  4. filtrationthe reaction mixture was filtered
  5. washwashed with ethyl acetate (20 ml)
  6. concentrationThe filtrate was concentrated under vacuum
  7. customthe residue was purified by chromatography (heptanes/ethyl acetate 2/1)

출처 및 근거

ORD 기록
ord-03299d46a4994367b580144cf7b2b9c1
출처 데이터셋
uspto-grants-2015_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08993619B2

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