홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Ethanolamine → 7-beta-D-galactopyranosyloxycoumarin-4-acetic acid-(2-hydroxyethyl)amide

HRID 610660
노트
인쇄 미리보기

반응식

HRID 610660 반응식
[C@@H:1]1([O:12][C:13]2[CH:22]=[C:21]3[C:16]([C:17]([CH2:24][C:25]([OH:27])=O)=[CH:18][C:19](=[O:23])[O:20]3)=[CH:15][CH:14]=2)[O:9][C@H:8]([CH2:10][OH:11])[C@H:6]([OH:7])[C@H:4]([OH:5])[C@H:2]1[OH:3].[N:28]1C=CC=[CH:30][CH:29]=1.CC([OH:37])C.CCO.[NH4+].[OH-].O.COC1C=CC(C=O)=CC=1.OS(O)(=O)=O.CCO.CC(O)=O.C(CN)O>CN(C)C=O>[OH:37][CH2:30][CH2:29][NH:28][C:25](=[O:27])[CH2:24][C:17]1[C:16]2[C:21](=[CH:22][C:13]([O:12][C@@H:1]3[O:9][C@H:8]([CH2:10][OH:11])[C@H:6]([OH:7])[C@H:4]([OH:5])[C@H:2]3[OH:3])=[CH:14][CH:15]=2)[O:20][C:19](=[O:23])[CH:18]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 5

HCID 700EthanolamineHCID 1049PyridineHCID 1968177-beta-Galactopyranosyloxycoumarin-4-acetic acidHCID 86754923i-PrOH EtOH NH4OH waterHCID 131721481anisaldehyde H2SO4 EtOH CH3COOH

생성물 1

HCID 99541407-beta-D-galactopyranosyloxycoumarin-4-acetic acid-(2-hydroxyethyl)amide
수율 54%

시약·촉매·용매 1

HCID 6228Dimethylformamide용매

실험 절차

10 mg (0.026 mmoles) 7-β-D-galactopyranosyloxycoumarin-4-acetic acid 4 (prepared as described in Scheme 1) was dissolved in 2 ml of DMF (dimethyl formamide) and stirred under nitrogen (N2). Pyridine (0.075 ml, 0.92 mmoles) was added to the above solution followed by pentafluorophenyl trifluoromethyl acetate (0.1 ml, 0.58 mmoles) and stirred for 3 hrs. The formation of the intermediate was confirmed by thin layer chromatography (TLC) (i-PrOH/EtOH/NH4OH/water in ratio 60/35/5/20). The TLC plate was visualized by spraying a mixture of (anisaldehyde/H2SO4 /EtOH/CH3COOH in the ratio of 1/1/18/2 drops) and heating on a hot plate. The Rf of intermediate was 0.53 and the Rf of the starting carboxylic acid was 0.4. Ethanolamine (0.1 ml) was then added to the intermediate and stirred for 12 hrs. The formation of the amide was confirmed by TLC. The Rf of the amide was 0.33. The reaction solvent was evaporated to dryness and the slightly yellowish residue was dissolved in 1.5 ml of 50/50 water/CH3CN purified on a C-8 preparatory HPLC (high performance liquid chromatography) column using a gradient of 5/95 CH3CN/water (0.1% TFA) to 30/70 CH3CN/water (0.1% TFA) in 25.5 min. The peak eluting at 14 min. was collected and the solvent lyophilized to give 6 mg of a white fluffy powder giving a yield of 54%. 1HNMR (DMSO-d6);δ 3.12 (q, 2H, CH2 --CH2 --OH), 3.39 (q, 2H, HN--CH2 --CH2), 3.42-3.66 (m, 6H, H-2,3,4,5,6,6), 3.62 (s, 2H, coumarin--CH2 --), 4.71 (t, 1H, --CH2 --CH2 --OH), 4.99 (d, 1H, anomeric proton, J1,2 of 7.8 Hz confirms β-configuration), 4.54, 4.67, 4.91, 5.24 (d,t,d,d, 1H,1H,1H, 1H, 2--OH, 3--OH, 4--OH, 6--OH), 7.01 (dd, 1H, coumarin H-6), 7.04 (d, 1H, coumarin H-8), 7.6 (d, 1H, coumarin H-5), 8.26 (t, 1H, amide proton). Mass Spectroscopy (MS) (ESI): for Mol. Formula C19H23NO10Calcd. 425, H found (M+Na)+ 448.

후처리

  1. stirringstirred for 3 hrs
  2. temperatureheating on a hot plate
  3. stirringstirred for 12 hrs
  4. customThe reaction solvent was evaporated to dryness
  5. dissolutionthe slightly yellowish residue was dissolved in 1.5 ml of 50/50 water/CH3CN
  6. custompurified on a C-8 preparatory HPLC (high performance liquid chromatography) column
  7. customin 25.5 min
  8. washThe peak eluting at 14 min.
  9. customwas collected
  10. customto give 6 mg of a white fluffy powder
  11. customgiving a yield of 54%

출처 및 근거

ORD 기록
ord-8888416e73464ddea47913067db40010
출처 데이터셋
uspto-grants-1999_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US05998593

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트