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 Info

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
MetadataCreated 2025-02-03T16:50:26.946415
MetadataModified 2025-02-03T16:50:26.946422
MetadataPublished 2024-08-02 12:08:00
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
168432548 PubChem
163355778 PubChem
162639954 PubChem
129627537 PubChem
132980806 PubChem
46853873 PubChem
5311498 PubChem
PD087105 ProbesDrugs
5460135 PubChem
11378364 PubChem
25102581 PubChem
16058087 PubChem
73952288 PubChem
The data in this table is sourced from UniChem at EBI.