Dataset

GP 5-Myoglobin[2]

This dataset contains NMR spectra obtained for the sample -GP 5-Myoglobin date: 2022-06-14T12:51:03.000Z isFt: true name: GP 5-Myoglobin/1 phc0: 65.14 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.7331317715104286 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9995 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.131922400573 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0007210000000000004 frequencyOffset: 1881.1443729873645 originFrequency: 400.131881144373 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-14T21:43:16.000Z isFt: true name: GP 5-Myoglobin/2 phc0: 67.4,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.8665658861910929 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9999 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0014420000000000027 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Information

molecular Image
InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
SMILES C=CC1=C(C)C2=NC1=CC1=C(C)C(CCC(=O)O)=C(C=C3N=C(C=C4[N-]C(=C2)C(C=C)=C4C)C(C)=C3CCC(=O)O)[N-]1.[Fe+2]
InChI Key KABFMIBPWCXCRK-UHFFFAOYSA-L
Exact Mass 616.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s477.d2417
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2417
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02T12:08:00.000000Z
Related Molecule
  • 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)

    Temperature : 297.9999 K

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : 256 scans

    nuclear magnetic resonance pulse sequence : stebpgp1s19

    Spectral Width : [12.1319224066753, 9.91736514196476]

    number of data points : 15 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    26945 PubChem
    PD046174 ProbesDrugs
    162640511 PubChem
    444097 PubChem
    53629486 PubChem
    4349 Guide to Pharmacology
    4973 PubChem
    444098 PubChem
    The data in this table is sourced from UniChem at EBI.