Dataset

Cytisin.cosy

This dataset contains NMR spectra obtained for the sample -Cytisin date: 2007-09-19T15:45:26.000Z isFt: false name: Cytisin/1 phc0: 173.1897 phc1: 1.6 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00013919999999999997 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: 1d groupDelay: -1 temperature: 298.1 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: zg spectralWidth: 8.98092684929663 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00013919999999999997 frequencyOffset: 1599.807999980385 originFrequency: 399.953599808 pulseStrength90: 27777.777777777777 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-09-19T21:18:36.000Z isFt: false name: Cytisin/2 phc0: 88.02909 phc1: -17.6 type: NMR FID DECIM: 6 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000024899999999999968 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: aptjmod groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 59.08333333333333 fieldStrength: 9.391509674744551 numberOfScans: 6144 pulseSequence: aptsp.ber spectralWidth: 199.650103467256 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.000024899999999999968 frequencyOffset: 9555.132260999244 originFrequency: 100.577565132261 pulseStrength90: 19230.76923076923 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-09-19T21:18:51.000Z isFt: false name: Cytisin/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 6 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00013919999999999986 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 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: 8.98092235885342,9.00031959936929 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00013919999999999986 frequencyOffset: 1799.7840000134602,1799.7840000134602 originFrequency: 399.953799784,399.953799784 pulseStrength90: 27777.777777777777 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2007-09-19T21:25:07.000Z isFt: false name: Cytisin/4 phc0: 54.9119,90.25 phc1: 0,-183.2 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 6 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00013919999999999986 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 8.98092235885342,9.00031959936929 numberOfPoints: 2 relaxationTime: 2 acquisitionTime: 0.00013919999999999986 frequencyOffset: 1799.7840000134602,1799.7840000134602 originFrequency: 399.953799784,399.953799784 pulseStrength90: 27777.777777777777 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-09-19T22:38:43.000Z isFt: false name: Cytisin/5 phc0: -286.7946,-40.85313 phc1: -13.2,64.4 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 6 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00013919999999999983 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 2048,2048 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgp spectralWidth: 8.98092235885342,160.108283335877 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0004175999999999995 frequencyOffset: 1799.7840000134602,8045.440800003689 originFrequency: 399.953799784,100.5760554408 pulseStrength90: 28409.090909090908 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2007-09-19T22:58:46.000Z isFt: false name: Cytisin/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 6 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00013919999999999986 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 8.98092235885342,210.200335161627 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00013919999999999986 frequencyOffset: 1799.7840000134602,10559.641049994185 originFrequency: 399.953799784,100.57856964105 pulseStrength90: 25000 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m1/s1
SMILES O=C1C=CC=C2[C@@H]3CNC[C@@H](C3)CN21
InChI Key ANJTVLIZGCUXLD-BDAKNGLRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p74.s605.d3222
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3222
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 21:21:16
Related Molecule
  • (1S,9R)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    irradiation frequency : 399.952 MHz , 399.952 MHz

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : 8.98092235885342 , 9.00031959936929

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    683511 PubChem
    MCULE-3213872611 Mcule
    16337418 PubChem: Thomson Pharma
    SCHEMBL12214109 SureChEMBL
    60025682 NMRShiftDB
    ZINC000000049583 ZINC
    J1.490.983D Nikkaji
    The data in this table is sourced from UniChem at EBI.