Dataset

GP 4-Cytochrome c.

This dataset contains NMR spectra obtained for the sample -GP 4-Cytochrome c date: 2022-06-14T03:47:24.000Z isFt: true name: GP 4-Cytochrome c/1 phc0: 244.16 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.3479913778279666 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9993 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224004517 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009269999999999976 frequencyOffset: 1881.148374991426 originFrequency: 400.131881148375 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-14T12:39:38.000Z isFt: true name: GP 4-Cytochrome c/2 phc0: 70.4,0 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: 0.673995689259739 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9996 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 19 relaxationTime: 2 acquisitionTime: 0.0018540000000000034 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/C48H60N4O4S.Fe/c1-12-45(55)26(3)14-15-27(4)47-32(9)40-23-44-48(34(11)57-25-28(5)46(56)13-2)33(10)39(52-44)22-38-31(8)37(19-17-30(7)54)42(50-38)24-41-35(18-16-29(6)53)20-36(49-41)21-43(47)51-40;/h20-24,26-28,34H,12-19,25H2,1-11H3;/q-2;+2
SMILES CCC(=O)C(C)CCC(C)C1=C(C)C2=NC1=CC1=CC(CCC(C)=O)=C(C=C3N=C(C=C4[N-]C(=C2)C(C(C)SCC(C)C(=O)CC)=C4C)C(C)=C3CCC(C)=O)[N-]1.[Fe+2]
InChI Key MPWBLDFMYXYCSZ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s468.d2399
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2399
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02 12:08:00
Related Molecule
  • iron(2+);4-methyl-7-[3,8,12-trimethyl-7-[1-(2-methyl-3-oxopentyl)sulfanylethyl]-13,17-bis(3-oxobutyl)porphyrin-22,24-diid-2-yl]octan-3-one
    • 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 : 297.9996 K

    irradiation frequency : 400.13 MHz , 400.13 MHz

    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 : 19 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    74933452 PubChem
    44144406 PubChem
    The data in this table is sourced from UniChem at EBI.