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Acetic Acid → HCID 11453411, 화합물

HRID 2250867
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HRID 2250867 반응식
C(O[C:6]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([NH:17]C3CCN(CC4C=CC=CC=4)CC3)[CH:15]=2)[CH2:10][CH2:9]1)=[O:7])(C)(C)C.[CH2:31]([N:38]1[CH2:43][CH2:42]C(=O)C[CH2:39]1)[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1.C(OC(N1[C:60]2[C:55](=[CH:56][CH:57]=[C:58](N)[CH:59]=2)[CH2:54][CH2:53]1)=O)(C)(C)C.[BH-](OC(C)=O)(OC(C)=O)O[C:64]([CH3:66])=O.[Na+].CC(O)=O.C(OC(N1C2C(=CC=C(N(C3CCN(CC4C=CC=CC=4)CC3)C(=O)/C=C/C3C=CC=CC=3)C=2)CC1)=O)(C)(C)C.C(Cl)(=O)C=CC1C=CC=CC=1>C(Cl)Cl>[CH2:31]([N:38]1[CH2:39][CH2:10][CH:9]([N:8]([C:16]2[CH:15]=[C:14]3[C:13]([CH2:64][CH2:66][NH:17]3)=[CH:12][CH:11]=2)[C:6](=[O:7])/[CH:53]=[CH:54]/[C:55]2[CH:60]=[CH:59][CH:58]=[CH:57][CH:56]=2)[CH2:42][CH2:43]1)[C:32]1[CH:33]=[CH:34][CH:35]=[CH:36][CH:37]=1
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참가 물질

9

반응물 7

HCID 176Acetic AcidHCID 192201-Benzyl-4-piperidoneHCID 660233-Phenylprop-2-enoyl chlorideHCID 5049666Sodium triacetoxyborohydrideHCID 21936857tert-Butyl 6-amino-2,3-dihydro-1H-indole-1-carboxylateHCID 69212121HCID 69212121, 화합물
HCID 69212203
HCID 69212203, 화합물

생성물 1

HCID 11453411HCID 11453411, 화합물

시약·촉매·용매 1

HCID 6344Dichloromethane용매2회

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온도
25 °C

실험 절차

6-Amino-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester. To a mixture of 6-nitroindoline (2 mmol) and TEA (2.2 mmol) in CH2Cl2 (20 mL) was added di-tert-butyl dicarbonate (2 mmol). The mixture was stirred at 25° C. for 16 h. The mixture was washed with satd. aq. NaHCO3 (20 mL) and brine (20 mL), and then was dried and concentrated. The residue was dissolved in MeOH (4 mL), and FeCl3.6H2O (7 mg), Me2NNH2 (21 mmol), and charcoal (50 mg) were added. The resulting mixture was heated at reflux for 4 h. The mixture was filtered through diatomaceous earth and the filtrate was concentrated to obtain the desired compound in quantitative yield. Step B. 6-(1-Benzyl-piperidin-4-ylamino)-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester. 1 -Benzyl-4-piperidone (1 mmol) was stirred with 6-amino-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester (1.2 mmol), Na(OAc)3BH (1.3 mmol) and AcOH (1 mmol) in CH2Cl2 (20 mL). The resulting mixture was stirred at 25° C. for 16 h. The mixture was washed with satd. aq. NaHCO3 (20 mL), and the organic layer was dried and concentrated to provide the crude desired compound. Step C. trans-6-[(1-Benzyl-piperidin-4-yl)-(3-phenyl-acryloyl)-amino]-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester. To a solution of the product of Step B (1 mmol) in CH2Cl2 (10 mL) was added cinnamoyl chloride (1 mmol) and TEA (1.1 mmol). The resulting mixture was stirred at 25° C. for 16 h. The mixture was washed with satd aq. NaHCO3 (20 mL), and the organic layer was dried and concentrated. After purification by silica gel chromatography, the desired compound was obtained (60%). Step D. To a solution of the product of Step C (1 mmol) in CH2Cl2 (10 mL) was added TFA (1 mL). The mixture was stirred at 25° C. for 16 h. After concentration, the title compound was obtained as its TFA salt in quantitative yield. 1H NMR (500 MHz, CDCl3): 9.78 (s, 1H), 7.65 (d, J=15.5 Hz, 1H), 7.46-7.23 (m, 12H), 7.08 (d, J=8.3 Hz, 1H), 6.13 (d, J=15.5 Hz, 1H), 4.99-4.95 (br m, 1H), 4.15-3.95 (m, 4H), 3.40-3.31 (m, 4H), 3.02-2.88 (br m, 2H), 2.11-1.56 (m, 4H). MS: exact mass calculated for C29H31N3O, 437.25; m/z found, 438.3 [M+H]+.

후처리

  1. washThe mixture was washed with satd
  2. dry with materialaq. NaHCO3 (20 mL), and the organic layer was dried
  3. concentrationconcentrated
  4. customto provide the crude desired compound
  5. stirringThe resulting mixture was stirred at 25° C. for 16 h
  6. washThe mixture was washed with satd aq. NaHCO3 (20 mL)
  7. customthe organic layer was dried
  8. concentrationconcentrated
  9. customAfter purification by silica gel chromatography

출처 및 근거

ORD 기록
ord-7c3af624f8024ea5add1ec6bbaf50408
출처 데이터셋
uspto-grants-2008_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07317025B2

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