Dataset

Nicotine.hmbc

This dataset contains NMR spectra obtained for the sample -Nicotine date: 2006-03-31T08:22:23.000Z isFt: true name: Nicotine/2 phc0: -12.80667 phc1: 29.8 type: NMR FID DECIM: 8 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 0.000029200000000000083 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 68.5625 fieldStrength: 9.391509674744551 numberOfScans: 213 pulseSequence: aptsp.ber spectralWidth: 170.251619340073 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.00046720000000000133 frequencyOffset: 8347.144829997433 originFrequency: 100.57635714483 pulseStrength90: 28089.887640449437 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-03-31T10:12:40.000Z isFt: true name: Nicotine/0 phc0: -177.3587 phc1: 29.2 type: NMR FID DECIM: 8 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 0.000029200000000000083 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 68.5625 fieldStrength: 9.391509674744551 numberOfScans: 512 pulseSequence: zggd spectralWidth: 170.251619340073 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0005548000000000016 frequencyOffset: 8347.144829997433 originFrequency: 100.57635714483 pulseStrength90: 35714.28571428572 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-03-31T10:12:40.000Z isFt: true name: Nicotine/3 phc0: -177.3587 phc1: 29.2 type: NMR FID DECIM: 8 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 0.000029200000000000083 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 68.5625 fieldStrength: 9.391509674744551 numberOfScans: 512 pulseSequence: zggd spectralWidth: 170.251619340073 numberOfPoints: 48 relaxationTime: 2 acquisitionTime: 0.0013724000000000039 frequencyOffset: 8347.144829997433 originFrequency: 100.57635714483 pulseStrength90: 35714.28571428572 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-04-01T08:52:13.000Z isFt: false name: Nicotine/0 phc0: -8.712502,-57.54259 phc1: 32.2,268.2 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,15N reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012079999999999951 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.1 spectrumSize: 1024,512 baseFrequency: 399.952,40.526784 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 32 pulseSequence: hsqcgpph spectralWidth: 10.3488798985648,399.839636586517 numberOfPoints: 2 relaxationTime: 2 acquisitionTime: 0.00012079999999999951 frequencyOffset: 1704.0000000179134,8105.356800001573 originFrequency: 399.953704,40.5348893568 pulseStrength90: 22321.428571428572 experimentNumber: 0 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-04-01T08:52:13.000Z isFt: false name: Nicotine/8 phc0: -8.712502,-57.54259 phc1: 32.2,268.2 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,15N reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00012079999999999951 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.1 spectrumSize: 1024,512 baseFrequency: 399.952,40.526784 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 32 pulseSequence: hsqcgpph spectralWidth: 10.3488798985648,399.839636586517 numberOfPoints: 2 relaxationTime: 2 acquisitionTime: 0.00012079999999999951 frequencyOffset: 1704.0000000179134,8105.356800001573 originFrequency: 399.953704,40.5348893568 pulseStrength90: 22321.428571428572 experimentNumber: 8 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-03-31T08:39:04.000Z isFt: false name: Nicotine/5 phc0: -130.9119,89.84609 phc1: 0,-181.8 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: 0.0001248000000000004 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: 2 pulseSequence: noesygpph spectralWidth: 10.0171776224625,10.0171776224625 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0003744000000000012 frequencyOffset: 1999.759999989692,1999.759999989692 originFrequency: 399.95399976,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-03-31T09:27:12.000Z isFt: false name: Nicotine/7 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,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001248000000000004 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 297.9 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf_soer spectralWidth: 10.0171776224625,169.960590930945 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.0001248000000000004 frequencyOffset: 1999.759999989692,8347.144829997433 originFrequency: 399.95399976,100.57635714483 pulseStrength90: 22321.428571428572 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2006-03-31T08:27:38.000Z isFt: false name: Nicotine/4 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: 0.0001248000000000004 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: cosygpqf spectralWidth: 10.0171776224625,10.0171776224625 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.0002496000000000008 frequencyOffset: 1999.759999989692,1999.759999989692 originFrequency: 399.95399976,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
SMILES CN1CCCC1C1=CN=CC=C1
InChI Key SNICXCGAKADSCV-UHFFFAOYSA-N
Molecular Formula C10H14N2
Exact Mass 162.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s245.d1419
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1419
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 3-(1-methylpyrrolidin-2-yl)pyridine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf_soer

    Spectral Width : [10.0171776224625, 169.960590930945]

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    50004108 BindingDB
    3978 Guide to Pharmacology
    HMDB0243542 Human Metabolome Database
    J23.948H Nikkaji
    DTXSID3048154 EPA CompTox Dashboard
    CB2459639 ChemicalBook
    CHEMBL440464 ChEMBL
    C16150 KEGG Ligand
    MTBLC18723 Metabolights
    MTBLC138000 Metabolights
    138000 ChEBI
    174991 Brenda
    PA450626 PharmGKB
    SCHEMBL20193 SureChEMBL
    10008712 NMRShiftDB
    MCULE-5830857858 Mcule
    13890-81-8 ACToR
    942 PubChem
    15147031 PubChem: Thomson Pharma
    PD010183 ProbesDrugs
    CB9143616 ChemicalBook
    54-11-5 ACToR
    22083-74-5 ACToR
    529638 eMolecules
    The data in this table is sourced from UniChem at EBI.