Dataset

Piperine.noesy

This dataset contains NMR spectra obtained for the sample -Piperine date: 2005-06-23T07:18:24.000Z isFt: true name: Piperine/1 phc0: -126.0292 phc1: -6.8 type: NMR FID DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: zg spectralWidth: 10.0171826310288 numberOfPoints: 23 relaxationTime: 1 acquisitionTime: 0.002745600000000001 frequencyOffset: 1799.7840000134602 originFrequency: 399.953799784 pulseStrength90: 22727.272727272728 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-06-23T07:34:05.000Z isFt: true name: Piperine/2 phc0: -118.7103 phc1: 0 type: NMR FID DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000024899999999999917 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56797 digitalFilter: 59.08333333333333 fieldStrength: 9.391505939358051 numberOfScans: 1024 pulseSequence: zgdc spectralWidth: 199.650185201374 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.000597599999999998 frequencyOffset: 9553.957150004066 originFrequency: 100.57752395715 pulseStrength90: 62500 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-06-23T08:24:24.000Z isFt: false name: Piperine/5 phc0: 184.7696,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.1 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 10.0171826310288,150.023656401189 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0013728000000000004 frequencyOffset: 1799.7840000134602,7140.325869997355 originFrequency: 399.953799784,100.57511032587 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2005-06-23T09:56:46.000Z isFt: false name: Piperine/4 phc0: -303.6713,89.17486 phc1: -16,-181 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 10.0171826310288,10.0161743998664 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,1999.759999989692 originFrequency: 399.953799784,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-06-23T08:18:35.000Z isFt: false name: Piperine/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: cosygpqf spectralWidth: 10.0171826310288,10.0161794079311 numberOfPoints: 6 relaxationTime: 1 acquisitionTime: 0.0006240000000000001 frequencyOffset: 1799.7840000134602,1799.7840000134602 originFrequency: 399.953799784,399.953799784 pulseStrength90: 22321.428571428572 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,3 date: 2005-06-23T14:54:18.000Z isFt: false name: Piperine/6 phc0: 184.7696,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012480000000000002 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 16 pulseSequence: hmbcetgpl2nd.ber spectralWidth: 10.0171826310288,179.956185032188 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,9553.957150004066 originFrequency: 399.953799784,100.57752395715 pulseStrength90: 22321.428571428572 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4

Chemical Info

molecular Image
InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
SMILES O=C(/C=C/C=C/C1=CC2=C(C=C1)OCO2)N1CCCCC1
InChI Key MXXWOMGUGJBKIW-YPCIICBESA-N
Molecular Formula C17H19NO3
Exact Mass 285.340 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s256.d1484
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1484
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:10:13.065670
MetadataModified 2024-09-23T09:32:04.280672
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique n
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

Temperature : 298 K

magnetic field strength : 9.3935106991479 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : noesygpph

Spectral Width : [10.0171826310288, 10.0161743998664]

number of data points : 3 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
C03882 KEGG Ligand
CHEMBL43185 ChEMBL
531025 eMolecules
45695 Brenda
DB12582 DrugBank
MTBLC28821 Metabolights
20806 Brenda
28821 ChEBI
piperine DailyMed
CB61323379 ChemicalBook
CB1249813 ChemicalBook
28821 Rhea
HMDB0029377 Human Metabolome Database
50148573 BindingDB
PIPERINE DailyMed
PIPERINE rxnorm
AYR PDBe
ZINC000001529772 ZINC
HY-N0144 MedChemExpress
LSM-42991 LINCS
DTXSID3021805 EPA CompTox Dashboard
PIPERINE clinicaltrials
638024 PubChem
PD001540 ProbesDrugs
U71XL721QK FDA SRS
SCHEMBL94058 SureChEMBL
14775491 PubChem: Thomson Pharma
94-62-2 ACToR
7780-20-3 ACToR
Piperine(1-Piperoylpiperidine) Selleck
147030-08-8 ACToR
J50.666D Nikkaji
10016311 NMRShiftDB
2489 Guide to Pharmacology
PIPINE CCDC
J4.701E Nikkaji
MCULE-2161604269 Mcule
The data in this table is sourced from UniChem at EBI.