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Sodium ethoxide → N-[3-[(4aS,8aR)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

HRID 731327
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HRID 731327 반응식
CO[C:3]([C@H:5]1[CH2:10][CH2:9][CH2:8][CH2:7][C@H:6]1[N:11]([CH2:32][C:33]1[CH:38]=[CH:37][C:36]([F:39])=[CH:35][CH:34]=1)[C:12](=[O:31])[CH2:13][C:14]1[NH:19][C:18]2[CH:20]=[CH:21][C:22]([NH:24][S:25]([CH3:28])(=[O:27])=[O:26])=[CH:23][C:17]=2[S:16](=[O:30])(=[O:29])[N:15]=1)=[O:4].[O-]CC.[Na+]>C(O)C>[F:39][C:36]1[CH:35]=[CH:34][C:33]([CH2:32][N:11]2[C@H:6]3[C@H:5]([CH2:10][CH2:9][CH2:8][CH2:7]3)[C:3]([OH:4])=[C:13]([C:14]3[NH:19][C:18]4[CH:20]=[CH:21][C:22]([NH:24][S:25]([CH3:28])(=[O:26])=[O:27])=[CH:23][C:17]=4[S:16](=[O:30])(=[O:29])[N:15]=3)[C:12]2=[O:31])=[CH:38][CH:37]=1
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반응물 2

HCID 2723922Sodium ethoxideHCID 57671179(1S,2R)-2-{(4-fluoro-benzyl)-[2-(7-methanesulfonylamino-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,2,4]thiadiazin-3-yl)-acetyl]-amino}-cyclohexanecarboxylic acid methyl ester

생성물 1

HCID 135955692N-[3-[(4aS,8aR)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide수율 40%

시약·촉매·용매 1

HCID 702
Ethanol
용매
2회

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온도
60 °C

실험 절차

The crude (1S,2R)-2-{(4-fluoro-benzyl)-[2-(7-methanesulfonylamino-1,1-dioxo-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazin-3-yl)-acetyl]-amino}-cyclohexanecarboxylic acid methyl ester (4.97 mmol) was dissolved in ethanol (50 mL) at 25° C. and a 21% w/w solution of sodium ethoxide in ethanol (2.86 mL) was added. The reaction mixture was heated to 60° C. for 8 h, then was cooled to 25° C. and partitioned between 1.0 M aqueous hydrochloric acid solution (150 mL) and ethyl acetate (2×150 mL). The combined organic layers were dried over sodium sulfate, decanted, and were concentrated in vacuo. The residue was purified by flash column chromatography (Teledyne Isco RediSep Flash Column 150 g; 0-6% methanol in dichloromethane) to afford the desired product, (4aS,8aR)-N-{3-[1-(4-fluoro-benzyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-quinolin-3-yl]-1,1-dioxo-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide (0.96 g, 1.75 mmol, 40% over 4 steps), as a pale yellow foam. 1H NMR (400 MHz, DMSO-d6) δ: 1.10-1.26 (3H, m), 1.36-1.48 (3H, m), 1.61-1.64 (1H, m), 1.77-1.80 (1H, m), 2.27-2.31 (1H, m), 3.06 (3H, s), 3.59 (1H, bs), 4.32 (1H, bs), 4.45 (1H, s), 4.99 (1H, d, J=15.3 Hz), 7.07-7.11 (1H, m), 7.12-7.17 (2H, m), 7.29-7.33 (1H, m), 7.39-7.42 (1H, m), 7.51 (1H, dd, J1=2.3 Hz, J2=8.5 Hz), 7.57 (1H, s), 7.58-7.59 (1H, m), 10.17 (1H, s), 13.80 (1H, s). LC-MS (ESI) calcd for C24H25FN4O6S2 548.12, found 549.4 [M+H+]. >99.5% e.e. as determined by chiral HPLC analysis: column: Chiralpak AS-RH 4.6×250 mm ID 5 um, solvent: acetonitrile+0.05% trifluoroacetic acid (mobile phase B); water+0.05% trifluoroacetic acid (mobile phase A), gradient: 50% to 90% mobile phase B over 15 min.

후처리

  1. temperaturewas cooled to 25° C.
  2. custompartitioned between 1.0 M aqueous hydrochloric acid solution (150 mL) and ethyl acetate (2×150 mL)
  3. dry with materialThe combined organic layers were dried over sodium sulfate
  4. customdecanted
  5. concentrationwere concentrated in vacuo
  6. customThe residue was purified by flash column chromatography (Teledyne Isco RediSep Flash Column 150 g; 0-6% methanol in dichloromethane)

출처 및 근거

ORD 기록
ord-1b1d959079714b0f80f72328498d3352
출처 데이터셋
uspto-grants-2009_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07582626B2

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