Dataset

GP 2-Vitamin B12.

This dataset contains NMR spectra obtained for the sample -GP 2-Vitamin B12 date: 2022-06-13T09:21:41.000Z isFt: true name: GP 2-Vitamin B12/1 phc0: 243.78 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: CH3OH+D2O dimension: 1 increment: 1.347991378687589 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.0007 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224081883 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009270000000000008 frequencyOffset: 1880.8932069873663 originFrequency: 400.131880893207 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-13T18:13:55.000Z isFt: true name: GP 2-Vitamin B12/2 phc0: 43.43,0 phc1: 38.4,0 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: 0.5274748872467522 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9997 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 24 relaxationTime: 2 acquisitionTime: 0.0023690000000000043 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/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
SMILES C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](N6C=NC7=C6C=C(C)C(C)=C7)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.[C-]#N.[Co+3]
InChI Key FDJOLVPMNUYSCM-WZHZPDAFSA-L

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s466.d2395
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2395
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02 12:08:00
Related Molecule
  • cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
    • 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 : 297.9997 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 : 24 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    129627537 PubChem
    132980806 PubChem
    73952288 PubChem
    16058087 PubChem
    46853873 PubChem
    5311498 PubChem
    PD087105 ProbesDrugs
    5460135 PubChem
    11378364 PubChem
    25102581 PubChem
    168432548 PubChem
    163355778 PubChem
    162639954 PubChem
    The data in this table is sourced from UniChem at EBI.