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NADP nicotinamide-adenine-dinucleotide phosphate → (S)-N-[5-(1,2-dihydroxy-ethyl)-pyrazin-yl]-2,2-dimethyl-propionamide

HRID 12001
ノート
印刷プレビュー

反応式

HRID 12001 の反応式
[CH3:1][C:2]([CH3:20])([CH3:19])[C:3]([NH:5][C:6]1[N:7]=[CH:8][C:9]([C:12](=[O:18])[CH2:13][O:14]C(=O)C)=[N:10][CH:11]=1)=[O:4].O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C=[N+]([C@@H]2O[C@H](COP(OP(OC[C@H]3O[C@@H](N4C5N=CN=C(N)C=5N=C4)[C@H](OP(O)(O)=O)[C@@H]3O)(O)=O)(O)=O)[C@@H](O)[C@H]2O)C=C(C(N)=O)C=1.[OH-].[Na+]>COC(C)(C)C.O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O>[OH:18][C@@H:12]([C:9]1[N:10]=[CH:11][C:6]([NH:5][C:3](=[O:4])[C:2]([CH3:19])([CH3:1])[CH3:20])=[N:7][CH:8]=1)[CH2:13][OH:14]
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

7

反応物 4

HCID 5886NADP nicotinamide-adenine-dinucleotide phosphateHCID 14798Sodium HydroxideHCID 107526(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanalHCID 44248502Acetic acid 2-[5-(2,2-dimethylpropionylamino)-pyrazin-2-yl]-2-oxo-ethyl ester

生成物 1

HCID 51349106(S)-N-[5-(1,2-dihydroxy-ethyl)-pyrazin-yl]-2,2-dimethyl-propionamide収率 105.1%

試薬・触媒・溶媒 2

HCID 107526(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal触媒HCID 15413tert-Butyl methyl ether溶媒

反応条件

温度
37 °C

実験手順

50 g of acetic acid 2-[5-(2,2-dimethylpropionylamino)-pyrazin-2-yl]-2-oxo-ethyl ester (178 mmol) was stirred in 150 ml tert-butyl methyl ether (TBME). Subsequently the reaction buffer, 674 mL 20 mM of 2-(4-morpholino)-ethansulfonic acid, and 100.1 g of D-glucose (658 mmol) were added. The temperature was adjusted to 29° C. and the pH to 6.25. The reaction—deacetylation—was started by the addition of 2.01 g lipase AH. Directly afterwards, 40 mg of glucose dehydrogenase GDH 102, 201 mg of ketoreductase KRED 101 and 202 mg of cofactor NADP were added to initiate the asymmetric reduction. The reaction temperature was increased up to 37° C. The stirred suspension was maintained at pH 6.25 (and 37° C.) by the controlled addition (pH-stat) of 1.0 N sodium hydroxide solution. After 11.2 h, after a total consumption of 354.1 mL of 1.0 N sodium hydroxide, and after complete conversion, the reaction mixture was stirred for further 10.5 h. For the product extraction 300 g of sodium chloride were added into the reaction mixture and the pH was adjusted to 7.5. Subsequently, the reaction mixture was extracted 5 times with 1 L of ethyl acetate. The phase separation occurred spontaneously. The combined organic phases were dried over anhydrous sodium sulfate, evaporated and dried on HV over night. 44.76 g (S)—N-[5-(1,2-dihydroxy-ethyl)-pyrazin-yl]-2,2-dimethyl-propionamide (4) (96.4% HPLC purity, [SupelcoSil ABZ+, 250×4.6 mm, eluent 20-90% acetonitrile/water+0.1% TFA over 10 min at 1 mL/min, detection at UV 300 nm, retention time 5.3 min], ee>99.9% [Chiralpak IA, 250×4.6 mm, 5 μm, eluent 50% Heptane 50% Ethanol/Methanol 1:1 over 20 min at 1 mL/min, detection at UV 240 nm, retention time enantiomers 9.3 and 10.9 min]) were isolated as a light orange, highly viscous oil.

後処理

  1. customwas adjusted to 29° C.
  2. additionThe reaction—deacetylation—was started by the addition of 2.01 g lipase AH
  3. additionwere added
  4. customafter a total consumption of 354.1 mL of 1.0 N sodium hydroxide
  5. extractionFor the product extraction 300 g of sodium chloride
  6. additionwere added into the reaction mixture
  7. extractionSubsequently, the reaction mixture was extracted 5 times with 1 L of ethyl acetate
  8. customThe phase separation
  9. dry with materialThe combined organic phases were dried over anhydrous sodium sulfate
  10. customevaporated
  11. customdried on HV over night

出典と根拠

ORDレコード
ord-a51e3f161c854b78a1d46c42a07deb48
出典データセット
uspto-grants-2010_06
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07727750B2

反応ノート

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