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Formaldehyde → (7R)-13-cyclohexyl-7-(dimethylamino)-10-methyl-7,8-dihydro-6H-thieno[2',3':4,5]pyrrolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

HRID 1009000
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HRID 1009000 반응식
C(O[C:9]([NH:11][C@@H:12]1[CH2:19][N:18]2[C:20]3[C:31]([CH3:32])=[C:30]([C:33]([O:35]C)=[O:34])[S:29][C:21]=3[C:22]([CH:23]3[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]3)=[C:17]2[C:16]2[CH:37]=[CH:38][CH:39]=[CH:40][C:15]=2[O:14][CH2:13]1)=O)C1C=CC=CC=1.[CH3:41]COC(C)=O.CO.C=O.[BH3-]C#N.[Na+]>C(Cl)Cl.O.CC(O)=O>[CH:23]1([C:22]2[C:21]3[S:29][C:30]([C:33]([OH:35])=[O:34])=[C:31]([CH3:32])[C:20]=3[N:18]3[C:17]=2[C:16]2[CH:37]=[CH:38][CH:39]=[CH:40][C:15]=2[O:14][CH2:13][C@H:12]([N:11]([CH3:41])[CH3:9])[CH2:19]3)[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]1
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참가 물질

8

반응물 4

HCID 712FormaldehydeHCID 5003444Sodium cyanoborohydrideHCID 21584119Ethylacetate methanolHCID 67298705Methyl (7R)-7-{[(benzyloxy)carbonyl]amino}-13-cyclohexyl-10-methyl-7,8-dihydro-6H-thieno[2',3':4,5]pyrrolo[1,2-e][1,5]benzoxazocine-11-carboxylate

생성물 1

HCID 15947333(7R)-13-cyclohexyl-7-(dimethylamino)-10-methyl-7,8-dihydro-6H-thieno[2',3':4,5]pyrrolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
수율 68%

시약·촉매·용매 3

HCID 176Acetic Acid용매HCID 962Water용매HCID 6344Dichloromethane용매2회

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온도
40 °C

실험 절차

Methyl (7R)-7-{[(benzyloxy)carbonyl]amino}-13-cyclohexyl-10-methyl-7,8-dihydro-6H-thieno[2′,3′:4,5]pyrrolo[1,2-e][1,5]benzoxazocine-11-carboxylate was dissolved EtOAc/MeOH and the solution (0.014M) was degassed. Pd/C was added and hydrogen atmosphere was applied. The mixture was left stirring under hydrogen atmosphere for 4 h. The mixture was filtered and evaporated i. vac. The residual material was lyophilised from MeCN/water to give a colourless powder. This material was dissolved in DCM (0.05M) and the pH was adjusted with AcOH to 4. A solution of formaldehyde (16 eq.) in water was added and the mixture was left stirring for 10 min at RT. Then NaCNBH3 (12 eq.) was added and stirring was continued for 6 h. The mixture was diluted with DCM and extracted with sat. aq. NaHCO3-solution. The organic phase was dried over Na2SO4 and evaporated i. vac. This material was dissolved in MeOH and THF was added (0.02M). To the solution 1M aq. KOH solution (excess) was added and the resulting mixture was warmed to 40° C. overnight. The product was isolated by prep. RP-HPLC. After lyophilisation, the product was obtained as a colourless powder (68%). 1H-NMR (TFA-salt, 400 MHz, DMSO-d6, 300K, δ): 12.77 (bs, 1H); 10.40 (bs, 1H), 7.46-7.42 (m, 1H), 7.23-7.09 (m, 3H), 5.03-5.00 (m, 1H), 4.44-4.41 (m, 1H), 4.10-4.03 (m, 1H), 3.82-3.58 (m, 2H), 2.97 (bs, 6H) 2.83 (s, 3H), 2.67-2.52 (m, 1H), 1.99-1.55 (m, 7H), 1.38-1.12 (m, 3H); MS (ES+) m/z 439 (M+H)+.

후처리

  1. customthe solution (0.014M) was degassed
  2. additionPd/C was added
  3. waitThe mixture was left
  4. filtrationThe mixture was filtered
  5. customevaporated i
  6. customto give a colourless powder
  7. waitthe mixture was left
  8. stirringstirring for 10 min at RT
  9. stirringstirring
  10. waitwas continued for 6 h
  11. extractionextracted with sat. aq. NaHCO3-solution
  12. dry with materialThe organic phase was dried over Na2SO4
  13. customevaporated i
  14. dissolutionThis material was dissolved in MeOH
  15. additionTHF was added (0.02M)
  16. additionTo the solution 1M aq. KOH solution (excess) was added
  17. customThe product was isolated by prep

출처 및 근거

ORD 기록
ord-65d1ff7651b24ab0bf8620c8dbf54a9c
출처 데이터셋
uspto-grants-2011_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07973026B2

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