Dataset

YAC_4Y (Compound 10) Maackiain.tocsy

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1
SMILES OC1=CC2=C(C=C1)[C@H]1OC3=CC4=C(C=C3[C@H]1CO2)OCO4
InChI Key HUKSJTUUSUGIDC-BDJLRTHQSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s444.d2317
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2317
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-04-22T15:25:49.642486
MetadataModified 2024-09-23T09:27:18.625568
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique total correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 298 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : dipsi2gpphzs

Spectral Width : [20.0303046547585, 20.0303046547585]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
CHEMBL445279 ChEMBL
C16229 KEGG Ligand
161298 PubChem
70128857 NMRShiftDB
73030 ChEBI
19908-48-6 ACToR
PD088053 ProbesDrugs
157333 Brenda
38688 Brenda
MolPort-044-649-443 MolPort
J330.617H Nikkaji
ZINC000001620281 ZINC
MCULE-8938875451 Mcule
The data in this table is sourced from UniChem at EBI.