Dataset

YAC_4A (Compound 13) Tephrosin.tocsy

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

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

Field	Value
DOI	10.57992/nmrxiv.p62.s427.d2164
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D2164
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	2024-04-22T16:48:57.581928
MetadataModified	2024-09-23T09:35:54.423675
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 : 297.9993 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
114909	PubChem
PD044155	ProbesDrugs
14879685	PubChem: Thomson Pharma
76-80-2	ACToR
60069148	NMRShiftDB
9C081V83CC	FDA SRS
9442	ChEBI
SCHEMBL766277	SureChEMBL
ZINC000004098748	ZINC
HY-N1166	MedChemExpress
CB81484766	ChemicalBook
LMPK12060047	LipidMaps
J2.265.546I	Nikkaji
MCULE-5773910433	Mcule
50505206	BindingDB
MTBLC9442	Metabolights
DTXSID20878627	EPA CompTox Dashboard
CHEMBL241806	ChEMBL
C10535	KEGG Ligand
10143339	eMolecules
The data in this table is sourced from UniChem at EBI.