Dataset

YAC_1B (Compound 6) Tephrowatsin B.c13

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

Chemical Info

molecular Image
InChI InChI=1S/C22H24O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,12-14,19H,11H2,1-4H3/t19-/m0/s1
SMILES COC1=CC(OC)=C(CC=C(C)C)C2=C1C=C[C@@H](C1=CC=CC=C1)O2
InChI Key GTWNOIJIMUFLGQ-IBGZPJMESA-N
Molecular Formula C22H24O3
Exact Mass 336.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s437.d2249
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2249
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 2024-04-22T16:22:25.939264
MetadataModified 2024-09-23T09:33:23.862031
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 : 298.0013 K

magnetic field strength : 18.786823440300356 Tesla

number of scans : 16384 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
187526 ChEBI
44257205 PubChem
60069175 NMRShiftDB
LMPK12020283 LipidMaps
ZINC000015115121 ZINC
The data in this table is sourced from UniChem at EBI.