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Hydrochloric Acid → HCID 85517007, 화합물

HRID 2274584
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HRID 2274584 반응식
[CH2:1]([N:5]([CH2:51][CH2:52][CH2:53][CH3:54])[C:6]([C:8]1[CH:12]=[C:11]([CH3:13])[N:10]([C:14]2[CH:19]=[CH:18][C:17]([NH:20][S:21]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)(=[O:23])=[O:22])=[CH:16][C:15]=2[C:30]([N:32]2[C@H:41]([CH2:42][O:43][Si](C(C)(C)C)(C)C)[CH2:40][C:39]3[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=3)[CH2:33]2)=[O:31])[N:9]=1)=[O:7])[CH2:2][CH2:3][CH3:4].C(N(CCCC)C(C1C=C(C)N(C2C=CC(N(S(C3C=CC=CC=3)(=O)=O)S(C3C=CC=CC=3)(=O)=O)=CC=2C(N2[C@H](CO[Si](C(C)(C)C)(C)C)CC3C(=CC=CC=3)C2)=O)N=1)=O)CCC.Cl.C([O-])(O)=O.[Na+]>C1COCC1.O>[CH2:51]([N:5]([CH2:1][CH2:2][CH2:3][CH3:4])[C:6]([C:8]1[CH:12]=[C:11]([CH3:13])[N:10]([C:14]2[CH:19]=[CH:18][C:17]([NH:20][S:21]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)(=[O:22])=[O:23])=[CH:16][C:15]=2[C:30]([N:32]2[CH:41]([CH2:42][OH:43])[CH2:40][C:39]3[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=3)[CH2:33]2)=[O:31])[N:9]=1)=[O:7])[CH2:52][CH2:53][CH3:54]
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참가 물질

7

반응물 4

HCID 313Hydrochloric AcidHCID 516892Sodium BicarbonateHCID 131733393HCID 131733393, 화합물HCID 131733394HCID 131733394, 화합물

생성물 1

HCID 85517007HCID 85517007, 화합물

시약·촉매·용매 2

HCID 962Water
용매
HCID 8028Tetrahydrofuran용매

실험 절차

A mixture of (S)—N,N-dibutyl-1-(2-(3-(((tert-butyldimethylsilyl)oxy)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(phenylsulfonamido)phenyl)-5-methyl-1H-pyrazole-3-carboxamide and (S)—N,N-dibutyl-1-(2-(3-(((tert-butyldimethylsilyl)oxy)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(N-(phenylsulfonyl)phenylsulfonamido)phenyl)-5-methyl-1H-pyrazole-3-carboxamide (0.21 g, 0.272 mmol) in THF (2.1 mL) was treated with 3N HCl (0.62 mL) at RT for 10 min. The reaction mixture was diluted with water (20 mL), the pH was adjusted to about 8 using aq. NaHCO3 solution and extracted with EtOAc (100 mL). The organic layer was washed with water (50 mL), brine (50 mL), dried over sodium sulphate and concentrated invacuo. The residue was purified on silica gel (100-200 mesh) to afford the title compound as a hygroscopic solid, 0.025 g (14%). Rf=0.38 (5% MeOH in DCM); 1H NMR (400 MHz, DMSO-d6): δ 10.85-10.70 (m, 1H, D2O exchangeable), 7.78-6.60 (m, 12H), 6.50-6.20 (m, 1H), 5.00-3.60 (m, 4H), 3.60-2.40 (m, 8H), 2.25-2.00 (m, 3H), 1.60-0.50 (m, 14H); LC-MS: m/z 658.4 (M+H), HPLC: 95.08% (RT=9.403 min., method I).

후처리

  1. extractionextracted with EtOAc (100 mL)
  2. washThe organic layer was washed with water (50 mL), brine (50 mL)
  3. dry with materialdried over sodium sulphate
  4. concentrationconcentrated invacuo
  5. customThe residue was purified on silica gel (100-200 mesh)

출처 및 근거

ORD 기록
ord-05e133b3c1dd4c7db186f4cd4f9be124
출처 데이터셋
uspto-grants-2015_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09126980B2

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