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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Formic Acid → (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-chloromethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol

HRID 59220
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HRID 59220 반응식
C(O[C@H]1[C@H](OCC2C=CC=CC=2)[C@@H](OCC2C=CC=CC=2)[C@]2(C3C=CC(Cl)=C(CC4C=CC(OCC)=CC=4)C=3)O[C@@]1(CF)CO2)C1C=CC=CC=1.C([O:59][C@H:60]1[C@H:66]([O:67]CC2C=CC=CC=2)[C@@H:65]([O:75]CC2C=CC=CC=2)[C@:64]2([C:84]3[CH:89]=[CH:88][C:87]([Cl:90])=[C:86]([CH2:91][C:92]4[CH:97]=[CH:96][C:95]([O:98][CH2:99][CH3:100])=[CH:94][CH:93]=4)[CH:85]=3)[O:83][C@@:61]1([CH2:101][Cl:102])[CH2:62][O:63]2)C1C=CC=CC=1.C(O)=O.C(OCC)(=O)C>C(O)C.O1CCCC1.[Pd]>[Cl:90][C:87]1[CH:88]=[CH:89][C:84]([C@@:64]23[O:83][C@@:61]([CH2:101][Cl:102])([CH2:62][O:63]2)[C@@H:60]([OH:59])[C@H:66]([OH:67])[C@H:65]3[OH:75])=[CH:85][C:86]=1[CH2:91][C:92]1[CH:93]=[CH:94][C:95]([O:98][CH2:99][CH3:100])=[CH:96][CH:97]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 284Formic AcidHCID 8857Ethyl AcetateHCID 67153908HCID 67153908, 화합물HCID 67153916HCID 67153916, 화합물

생성물 1

HCID 52931640(1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-chloromethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol

시약·촉매·용매 3

HCID 23938
Palladium
촉매
HCID 702Ethanol용매
HCID 8028Tetrahydrofuran용매

실험 절차

To a suspension of a mixture of (1S,2S,3S,4R,5S)-2,3,4-tris-benzyloxy-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-1-fluoromethyl-6,8-dioxa-bicyclo[3.2.1]octane and (1S,2S,3S,4R,5S)-2,3,4-tris-benzyloxy-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-1-chloromethyl-6,8-dioxa-bicyclo[3.2.1]octane (50 mg, 0.07 mmol) and palladium black (50 mg, 0.38 mmol, Aldrich® high surface area) in ethanol (0.5 mL) and tetrahydrofuran (0.1 mL) was added formic acid (0.10 mL, 2.80 mmol) and the resulting mixture was stirred at room temperature for 1.5 hours. Ethyl acetate was added and the mixture was filtered through a short pad of Celite® and concentrated in vacuo. The crude material was purified by flash chromatography over silica gel using a 4 g redisep silica cartridge (eluting with a gradient of 50 to 100% ethyl acetate in heptane) to afford the title compound as a solid (8.6 mg; ˜80% pure, contaminated with some Example 8). (LCMS) 455.2 (M+H+: positive mode). 1H NMR (400 MHz, METHANOL-d4) delta ppm 7.40 (t, J=1.17 Hz, 1 H), 7.34 (s, 1 H), 7.34 (s, 1 H), 7.05-7.09 (m, 2 H), 6.76-6.80 (m, 2 H), 4.18 (d, J=7.61 Hz, 1 H), 4.01 (s, 2 H), 3.97 (q, J=7.03 Hz, 2 H), 3.90 (d, J=12.30 Hz, 1H), 3.83 (dd, J=8.20, 1.56 Hz, 1 H), 3.72 (d, J=12.30 Hz, 1 H), 3.60-3.65 (m, 2H), 3.50-3.54 (m, 1 H), 1.33 (t, J=7.03 Hz, 3 H).

후처리

  1. filtrationthe mixture was filtered through a short pad of Celite®
  2. concentrationconcentrated in vacuo
  3. customThe crude material was purified by flash chromatography over silica gel using a 4 g redisep silica cartridge (
  4. washeluting with a gradient of 50 to 100% ethyl acetate in heptane)

출처 및 근거

ORD 기록
ord-e566f82a5a89483a81882b89cf360f32
출처 데이터셋
uspto-grants-2016_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09439902B2

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