Dataset

Nicotine.c13

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 Info

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.d1416
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1416
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T15:51:05.104193
MetadataModified 2024-09-23T09:29:49.025402
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

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

Temperature : 298 K

magnetic field strength : 9.391509674744551 Tesla

number of scans : 512 scans

nuclear magnetic resonance pulse sequence : zggd

Spectral Width : 170.251619340073

number of data points : 48 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
DTXSID3048154 EPA CompTox Dashboard
50004108 BindingDB
J23.948H Nikkaji
SCHEMBL20193 SureChEMBL
MCULE-5830857858 Mcule
3978 Guide to Pharmacology
10008712 NMRShiftDB
HMDB0243542 Human Metabolome Database
C16150 KEGG Ligand
CHEMBL440464 ChEMBL
529638 eMolecules
15147031 PubChem: Thomson Pharma
942 PubChem
PD010183 ProbesDrugs
CB9143616 ChemicalBook
54-11-5 ACToR
22083-74-5 ACToR
13890-81-8 ACToR
CB2459639 ChemicalBook
MTBLC138000 Metabolights
174991 Brenda
PA450626 PharmGKB
MolPort-003-849-363 MolPort
MTBLC18723 Metabolights
138000 ChEBI
The data in this table is sourced from UniChem at EBI.