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Beta-Lapachone → HCID 178423896, 화합물

HRID 1159433
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HRID 1159433 반응식
[CH3:1][C:2]1([CH3:18])[CH2:11][CH2:10][C:9]2[C:8](=[O:12])[C:7](=O)[C:6]3[CH:14]=[CH:15][CH:16]=[CH:17][C:5]=3[C:4]=2[O:3]1.[NH2:19][C:20]1[CH:48]=[CH:47][C:23]([C:24]([O:26][CH2:27][CH2:28][NH:29][C:30]([O:32][CH2:33][CH:34]2[C:46]3[CH:45]=[CH:44][CH:43]=[CH:42][C:41]=3[C:40]3[C:35]2=[CH:36][CH:37]=[CH:38][CH:39]=3)=[O:31])=[O:25])=[CH:22][CH:21]=1.C(N(CC)CC)C>C(Cl)Cl.Cl[Ti](Cl)(Cl)Cl>[CH3:1][C:2]1([CH3:18])[CH2:11][CH2:10][C:9]2[C:8](=[O:12])/[C:7](=[N:19]\[C:20]3[CH:21]=[CH:22][C:23]([C:24]([O:26][CH2:27][CH2:28][NH:29][C:30]([O:32][CH2:33][CH:34]4[C:46]5[CH:45]=[CH:44][CH:43]=[CH:42][C:41]=5[C:40]5[C:35]4=[CH:36][CH:37]=[CH:38][CH:39]=5)=[O:31])=[O:25])=[CH:47][CH:48]=3)/[C:6]3[CH:14]=[CH:15][CH:16]=[CH:17][C:5]=3[C:4]=2[O:3]1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 3

HCID 3885Beta-LapachoneHCID 8471TriethylamineHCID 595143802-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl 4-aminobenzoate

생성물 1

HCID 178423896HCID 178423896, 화합물수율 13%

시약·촉매·용매 2

HCID 24193Titanium Tetrachloride촉매4회
HCID 6344
Dichloromethane
용매
5회

실험 절차

A solution of 2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (2.975 g, 12.3 mmoles) in 120 ml of methylene chloride is treated with 6.14 ml of a 1.0 M solution of TiCl4 in methylene chloride. The mixture is stirred at room temperature for 5 minutes, then a solution of 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl 4-aminobenzoate (5.436 g, 13.5 mmoles) in 60 ml of methylene chloride is introduced followed by triethylamine (10.3 ml, 73.7 mmoles). The mixture is stirred at room temperature for 10 minutes. A second portion of 6.14 ml of a 1.0 M solution of TiCl4 in methylene chloride is added and the mixture is stirred at room temperature for 10 minutes. A third portion of 6.14 ml of a 1.0 M solution of TiCl4 in methylene chloride is added and the mixture is stirred at room temperature for 15 minutes. After stirring with the third aliquot of TiCl4, the mixture is poured onto 300 ml of ice, to form a mixture having a precipitate. The mixture is filtered to remove the precipitate and the organic and aqueous phases are then separated. The aqueous phase is extracted with two portions of 200 ml of methylene chloride. The combined organic extracts are dried with Na2SO4, filtered and concentrated in vacuo, giving a brown oil. Purification on silica gel using a gradient of 0-10% ethyl acetate in methylene chloride provided a brown reddish foam, which is triturated in diethyl ether, yielding 990 mg (13%) of the title compound as a brown solid. M.p.: 163-164° C. 400 MHz 1H NMR (DMSO-d6) δ: 8.13 (d, J=7.3 Hz, 1H), 7.93 (d, J=8.4 Hz, 2H), 7.88 (d, J=7.7 Hz, 2H), 7.82 (d, J=8.1 Hz, 1H), 7.7-7.55 (m, 5H), 7.40 (t, J=7.5 Hz, 2H), 7.30 (t, J=7.5 Hz, 2H), 6.79 (d, J=8.4 Hz, 2H), 4.33 (d, J=7.0 Hz, 2H), 4.3-4.2 (m, 3H), 3.45-3.35 (m, 2H), 2.25 (t, J=6.4 Hz, 2H), 1.79 (t, J=6.4 Hz, 2H), 1.41 (s, 6H). LCMS: 627 [M+H]. Calc. for C39H34N2O6.0.1 water: C, 74.46; H, 5.48; N, 4.46; Found C, 74.48; H, 5.06; N, 4.43.

후처리

  1. stirringThe mixture is stirred at room temperature for 10 minutes
  2. stirringthe mixture is stirred at room temperature for 10 minutes
  3. stirringthe mixture is stirred at room temperature for 15 minutes
  4. customto form a mixture
  5. filtrationThe mixture is filtered
  6. customto remove the precipitate
  7. customthe organic and aqueous phases are then separated
  8. extractionThe aqueous phase is extracted with two portions of 200 ml of methylene chloride
  9. dry with materialThe combined organic extracts are dried with Na2SO4
  10. filtrationfiltered
  11. concentrationconcentrated in vacuo
  12. customgiving a brown oil
  13. customPurification on silica gel using a gradient of 0-10% ethyl acetate in methylene chloride
  14. customprovided a brown reddish foam, which
  15. customis triturated in diethyl ether

출처 및 근거

ORD 기록
ord-56bb4782796e4a8b85520a68d9fca0c4
출처 데이터셋
uspto-grants-2010_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07812051B2

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