Dataset

Compound_5[Compound_5_13c.jdx]

This dataset contains NMR spectra obtained for the sample -Compound_5 Nucleus: 13C NMR Solvent: MeOD NMR Pulse Sequence: dept Observed Frequency: 150.928712385 NMR Pulse Sequence: deptqgpsp Number of Data Points: 32768 Observed Frequency: 150.928712385 Nucleus: 1H NMR Solvent: MeOD NMR Pulse Sequence: 1d Observed Frequency: 600.17420119 NMR Pulse Sequence: zg30 Number of Data Points: 65536 Observed Frequency: 600.17420119 Nucleus: 1H,1H NMR Solvent: MeOD NMR Pulse Sequence: cosy Observed Frequency: 600.17420119,600.17420119 NMR Pulse Sequence: cosygpppqf Observed Frequency: 600.17420119,600.17420119 Nucleus: 1H,13C NMR Solvent: MeOD NMR Pulse Sequence: hmbc Observed Frequency: 150.928712385,600.17420119 NMR Pulse Sequence: hmbcgplpndqf Observed Frequency: 150.928712385,600.17420119 Nucleus: 1H,13C NMR Solvent: MeOD NMR Pulse Sequence: hsqc Observed Frequency: 150.924939563,600.17420119 NMR Pulse Sequence: hsqcedetgpsisp2.3 Observed Frequency: 150.924939563,600.17420119

Chemical Information

molecular Image
InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
SMILES OC1=CC(O)=C2C[C@@H](O)[C@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1
InChI Key XMOCLSLCDHWDHP-DOMZBBRYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p154.s1553.d6854
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6854
Version
Author Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language english
MetadataPublished 2025-10-14T16:12:30.000000Z
Related Molecule
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : deptqgpsp

Spectral Width :

number of data points : 32768 points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
CHEBI:71225 chebi
CHEMBL264167 chembl
1742127 surechembl
30159803 surechembl
9882981 pubchem
PD007209 probes_and_drugs
XETNIW CCDC
126759 brenda
HMDB0302404 hmdb
50858993 bindingdb
50859007 bindingdb
51470618 bindingdb
Molport-003-941-524 molport
The data in this table is sourced from UniChem at EBI.