Dataset

Capsanthin.hsqc

This dataset contains NMR spectra obtained for the sample -Capsanthin date: 2005-12-02T17:04:25.000Z isFt: true name: Capsanthin/1 phc0: -135.5048 phc1: -16.4 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: 0.00009279999999999998 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: zg spectralWidth: 8.97790392555751 numberOfPoints: 33 relaxationTime: 3 acquisitionTime: 0.0029695999999999993 frequencyOffset: 2400.5200000374316 originFrequency: 600.13240052 pulseStrength90: 24752.475247524755 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-12-03T09:47:55.000Z isFt: true name: Capsanthin/4 phc0: -16.75605 phc1: -12.4 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: DMSO dimension: 1 increment: 0.000015749999999999997 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 150.902809 digitalFilter: 59.08333333333333 fieldStrength: 14.092007892665164 numberOfScans: 12288 pulseSequence: aptsp.ber spectralWidth: 210.352361575462 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00015749999999999995 frequencyOffset: 15542.989327002488 originFrequency: 150.918351989327 pulseStrength90: 18518.51851851852 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-12-02T18:27:03.000Z isFt: false name: Capsanthin/5 phc0: 105.5219,0 phc1: 4.8,0 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: hsqc groupDelay: -1 temperature: 298.1 spectrumSize: 1024,512 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: hsqcedetgpsp spectralWidth: 8.97790392555751,159.958117783751 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00027839999999999994 frequencyOffset: 2400.5200000374316,11770.419102020924 originFrequency: 600.13240052,150.914579419102 pulseStrength90: 25000 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-12-04T13:49:06.000Z isFt: false name: Capsanthin/3 phc0: -319.077,86.65999 phc1: -14.4,-180.4 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: 0.00009279999999999998 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: noesygpph spectralWidth: 8.97790392555751,8.99972437798257 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00027839999999999994 frequencyOffset: 2400.5200000374316,2400.5200000374316 originFrequency: 600.13240052,600.13240052 pulseStrength90: 24752.475247524755 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-12-02T19:09:17.000Z isFt: false name: Capsanthin/6 phc0: -179.3321,0 phc1: -5.2,0 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: 297.9 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: hmbcgpl2ndqf spectralWidth: 8.97790392555751,219.95240706084 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00027839999999999994 frequencyOffset: 2400.5200000374316,16297.503372015854 originFrequency: 600.13240052,150.919106503372 pulseStrength90: 24752.475247524755 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35-,40-/m0/s1
SMILES CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChI Key VYIRVAXUEZSDNC-NXPVNTPISA-N
Molecular Formula C40H56O3
Exact Mass 584.900 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s260.d1510
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1510
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsp

    Spectral Width : [8.97790392555751, 159.958117783751]

    number of data points : 4 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    124335981 PubChem
    ZINC000008674087 ZINC
    The data in this table is sourced from UniChem at EBI.