Dataset

YAC_4A (Compound 13) Tephrosin.c13

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

Chemical Info

molecular Image
InChI InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
SMILES COC1=C(OC)C=C2C(=C1)OC[C@H]1OC3=C(C=CC4=C3C=CC(C)(C)O4)C(=O)[C@@]21O
InChI Key AQBZCCQCDWNNJQ-AUSIDOKSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s427.d2162
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2162
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 2024-04-22T16:48:55.011317
MetadataModified 2024-09-23T09:35:54.155432
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

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

Temperature : 297.9977 K

magnetic field strength : 18.786823440300356 Tesla

number of scans : 2048 scans

nuclear magnetic resonance pulse sequence : zgzrse

Spectral Width : 248.510323310941

number of data points : 10 points

relaxation time measurement : 0.1 seconds

Data-Source Molecule ID Data-Source
76-80-2 ACToR
14879685 PubChem: Thomson Pharma
114909 PubChem
60069148 NMRShiftDB
PD044155 ProbesDrugs
DTXSID20878627 EPA CompTox Dashboard
MolPort-001-741-495 MolPort
MTBLC9442 Metabolights
CHEMBL241806 ChEMBL
C10535 KEGG Ligand
10143339 eMolecules
LMPK12060047 LipidMaps
MCULE-5773910433 Mcule
J2.265.546I Nikkaji
50505206 BindingDB
CB81484766 ChemicalBook
HY-N1166 MedChemExpress
ZINC000004098748 ZINC
9442 ChEBI
SCHEMBL766277 SureChEMBL
9C081V83CC FDA SRS
The data in this table is sourced from UniChem at EBI.