Dataset

GP 4-Cytochrome c.noesy

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 Info

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.d2398
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2398
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataCreated 2025-02-03T15:41:01.773353
MetadataModified 2025-02-03T15:41:01.773359
MetadataPublished 2024-08-02 12:08:00
Field Value
Measurement Technique noesy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

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

Temperature : 297.9993 K

magnetic field strength : 9.397691313082694 Tesla

number of scans : 128 scans

nuclear magnetic resonance pulse sequence : noesygppr1d

Spectral Width : 12.1319224004517

number of data points : 10 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.