Dataset

Strychnine.cosy

This dataset contains NMR spectra obtained for the sample -Strychnine date: 2008-05-06T11:27:15.000Z isFt: true name: Strychnine/2 phc0: -62 phc1: 0 type: NMR FID DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.00001649999999999998 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 150.902749 digitalFilter: 59.08333333333333 fieldStrength: 14.092002289585412 numberOfScans: 8192 pulseSequence: aptsp.ber spectralWidth: 200.792576605814 numberOfPoints: 15 relaxationTime: 1 acquisitionTime: 0.00023099999999999973 frequencyOffset: 14335.761154995907 originFrequency: 150.917084761155 pulseStrength90: 18518.51851851852 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2010-10-17T16:12:01.000Z isFt: true name: Strychnine/0 phc0: -74.21036 phc1: 8.1 type: NMR FID DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015750000000000003 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: c13 groupDelay: -1 temperature: 303 spectrumSize: 131072 baseFrequency: 176.060401 digitalFilter: 59.08333333333333 fieldStrength: 16.441341131547752 numberOfScans: 7706 pulseSequence: zggd spectralWidth: 180.297252649358 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00004725000000000001 frequencyOffset: 15669.37568898652 originFrequency: 176.076070375689 pulseStrength90: 31250 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2010-10-17T16:12:01.000Z isFt: true name: Strychnine/7 phc0: -74.21036 phc1: 8.1 type: NMR FID DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000015750000000000003 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: c13 groupDelay: -1 temperature: 303 spectrumSize: 131072 baseFrequency: 176.060401 digitalFilter: 59.08333333333333 fieldStrength: 16.441341131547752 numberOfScans: 7706 pulseSequence: zggd spectralWidth: 180.297252649358 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00006300000000000001 frequencyOffset: 15669.37568898652 originFrequency: 176.076070375689 pulseStrength90: 31250 experimentNumber: 7 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2009-08-07T14:07:55.000Z isFt: false name: Strychnine/3 phc0: -49.6739,90 phc1: -25,0 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,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00009279999999999991 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 2 pulseSequence: cosydfetgp.2 spectralWidth: 8.97790123219792,8.99972167807687 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0002783999999999997 frequencyOffset: 2580.5589999663425,2580.5589999663425 originFrequency: 600.132580559,600.132580559 pulseStrength90: 26315.78947368421 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2010-02-02T13:33:05.000Z isFt: false name: Strychnine/4 phc0: -4.04687,98.5293 phc1: -9.6,-193.4 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,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008320000000000034 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 10.0138059032021,9.99878369212623 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.000249600000000001 frequencyOffset: 3000.649999989946,3000.649999989946 originFrequency: 600.13300065,600.13300065 pulseStrength90: 28571.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2010-02-03T08:10:34.000Z isFt: false name: Strychnine/5 phc0: -110.3828,-41.30391 phc1: 11.2,96.4 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,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00009279999999999995 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,2048 baseFrequency: 600.13,150.902749 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: hsqcedetgpsisp spectralWidth: 8.97789943662575,160.0546144468 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0009279999999999996 frequencyOffset: 2700.5849999568454,11921.317170987322 originFrequency: 600.132700585,150.914670317171 pulseStrength90: 26315.78947368421 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,3 date: 2010-02-01T12:40:42.000Z isFt: false name: Strychnine/6 phc0: 168.8016,0 phc1: -14.98268,0 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,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00009279999999999998 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 2048,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.97790392555751,180.060289382581 numberOfPoints: 9 relaxationTime: 2.5 acquisitionTime: 0.0007423999999999998 frequencyOffset: 2400.5200000374316,12826.738764999845 originFrequency: 600.13240052,150.915635738765 pulseStrength90: 24752.475247524755 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m1/s1
SMILES O=C1C[C@H]2OCC=C3CN4CC[C@@]56C7=CC=CC=C7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
InChI Key QMGVPVSNSZLJIA-KGSDWGHESA-N
Molecular Formula C21H22N2O2
Exact Mass 334.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s244.d1410
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1410
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (4aS,5aR,8aS,13aR,15aR,15bS)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 300 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : cosydfetgp.2

    Spectral Width : [8.97790123219792, 8.99972167807687]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    J1.425.872H Nikkaji
    14976435 PubChem: Thomson Pharma
    9997016 PubChem
    The data in this table is sourced from UniChem at EBI.