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Hydrochloric Acid → [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol

HRID 1427400
ノート
印刷プレビュー

反応式

HRID 1427400 の反応式
Cl.C([O:9][CH2:10][C@@H:11]1[O:16][CH2:15][C@@:14]([NH:25][C:26]([NH:28]C(=O)OCC2C3C=CC=CC=3C3C2=CC=CC=3)=[S:27])([C:17]2[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:18]=2[F:24])[C@H:13]([CH2:46]O)[CH2:12]1)C1C=CC=CC=1>CO>[NH2:28][C:26]1[S:27][CH2:46][C@@H:13]2[CH2:12][C@H:11]([CH2:10][OH:9])[O:16][CH2:15][C@:14]2([C:17]2[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:18]=2[F:24])[N:25]=1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

4

反応物 2

HCID 313Hydrochloric AcidHCID 866771069H-fluoren-9-ylmethyl {[(3S,4R,6R)-6-[(benzyloxy)methyl]-3-(2,4-difluorophenyl)-4-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]carbamothioyl}carbamate

生成物 1

HCID 71268858[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol

試薬・触媒・溶媒 1

HCID 887Methanol溶媒

反応条件

温度
70 °C

実験手順

Concentrated hydrochloric acid (12 M, 17.6 mL) was added to a methanol solution of 9H-fluoren-9-ylmethyl {[(3S,4R,6R)-6-[(benzyloxy)methyl]-3-(2,4-difluorophenyl)-4-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]carbamothioyl}carbamate (C23) (995 mg, 1.54 mmol), and the reaction mixture was heated to 70° C. for 2 hours. At this point, LCMS analysis indicated that the starting material had been consumed. The methanol was allowed to distill off, and the aqueous residue was heated to 120° C. for 3 hours. The reaction mixture was partitioned between water and ethyl acetate, and the aqueous layer was extracted with ethyl acetate. These organic layers were shown by chromatographic separation, followed by 1H NMR and LCMS analysis, to contain cyclized material still retaining the fluorenylmethoxycarbonyl protecting group. The aqueous layer was basified with saturated aqueous sodium bicarbonate solution and extracted three times with ethyl acetate. These extracts were combined, washed with saturated aqueous sodium chloride solution, dried over sodium sulfate, filtered, and concentrated under reduced pressure. The residue was triturated with dichloromethane to afford the product as a white solid. The filtrate from the trituration was concentrated in vacuo and triturated with dichloromethane to afford additional product, also as a white solid. Yield: 235 mg, 0.748 mmol, 49%. LCMS m/z 315.3 (M+1). 1H NMR (400 MHz, CDCl3) δ 1.41-1.47 (m, 1H), 1.84-1.96 (m, 1H), 2.61-2.68 (m, 1H), 2.92-3.01 (m, 2H), 3.65 (dd, half of ABX pattern, J=11.7, 6.7 Hz, 1H), 3.70 (dd, half of ABX pattern, J=11.7, 3.2 Hz, 1H), 3.73-3.81 (m, 1H), 3.85 (d, J=11.3 Hz, 1H), 4.11 (dd, J=11.2, 2.2 Hz, 1H), 6.82 (ddd, J=12.4, 8.5, 2.6 Hz, 1H), 6.86-6.92 (m, 1H), 7.34 (ddd, J=9.1, 9.0, 6.7 Hz, 1H).

後処理

  1. customhad been consumed
  2. distillationto distill off
  3. temperaturethe aqueous residue was heated to 120° C. for 3 hours
  4. customThe reaction mixture was partitioned between water and ethyl acetate
  5. extractionthe aqueous layer was extracted with ethyl acetate
  6. customThese organic layers were shown by chromatographic separation
  7. extractionextracted three times with ethyl acetate
  8. washwashed with saturated aqueous sodium chloride solution
  9. dry with materialdried over sodium sulfate
  10. filtrationfiltered
  11. concentrationconcentrated under reduced pressure
  12. customThe residue was triturated with dichloromethane

出典と根拠

ORDレコード
ord-a21e762238694251b9c8c376127da644
出典データセット
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08933221B2

反応ノート

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