Dataset

GP 1-Cytidine[2]

This dataset contains NMR spectra obtained for the sample -GP 1-Cytidine date: 2022-06-13T00:17:41.000Z isFt: true name: GP 1-Cytidine/1 phc0: 242.68 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: CH3OH+D2O dimension: 1 increment: 1.1029020371957545 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9992 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224091533 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.001133000000000003 frequencyOffset: 1880.861378992904 originFrequency: 400.131880861379 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-13T09:09:56.000Z isFt: true name: GP 1-Cytidine/2 phc0: 39,0 phc1: 47.6,0 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: CH3OH+D2O dimension: 2 increment: 0.5514510184852409 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 298.001 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 23 relaxationTime: 2 acquisitionTime: 0.002266000000000004 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/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
SMILES NC1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1
InChI Key UHDGCWIWMRVCDJ-UHFFFAOYSA-N
Molecular Formula C9H13N3O5
Exact Mass 243.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s481.d2425
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2425
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02T12:08:00.000000Z
Related Molecule
  • 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : CH3OH+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 : 298.001 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 : 23 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    10016346 NMRShiftDB
    MCULE-1440805673 Mcule
    LSM-45355 LINCS
    535636 eMolecules
    27677844 eMolecules
    PD008955 ProbesDrugs
    596 PubChem
    SCHEMBL149563 SureChEMBL
    65-46-3 ACToR
    7428-39-9 ACToR
    CHEMBL78 ChEMBL
    CYTIDI CCDC
    HMDB0248553 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.