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

HRID 610660
Notes
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Reaction equation

HRID 610660 reaction equation
[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
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 5

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

Product 1

HCID 9954140
7-beta-D-galactopyranosyloxycoumarin-4-acetic acid-(2-hydroxyethyl)amide
Yield 54%

Reagents, catalysts & solvents 1

HCID 6228DimethylformamideSolvent

Procedure

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.

Workup

  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%

Sources & evidence

ORD record
ord-8888416e73464ddea47913067db40010
Source dataset
uspto-grants-1999_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US05998593

Reaction notes

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