Dataset

Abietic acid.noesy

InChI	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES	CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChI Key	RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula	C20H30O2
Exact Mass	302.500 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p42.s240.d1383
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1383
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:14:53.945603
MetadataModified	2024-09-23T09:32:36.354203
MetadataPublished	2023-12-24 21:57:47
Related Molecule

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.44413958677142 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [7.97019978511628, 7.99921479413518] number of data points : 9 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
10569	PubChem
SCHEMBL28888	SureChEMBL
V3DHX33184	FDA SRS
PD011897	ProbesDrugs
30079519	eMolecules
6882806	eMolecules
147849	Brenda
3524	Brenda
169638	Brenda
MTBLC28987	Metabolights
20191826	NMRShiftDB
16889676	PubChem: Thomson Pharma
50442901	BindingDB
CB1381555	ChemicalBook
A9H	PDBe
DTXSID7022047	EPA CompTox Dashboard
LMPR0104050001	LipidMaps
ZINC000002267806	ZINC
J10.135D	Nikkaji
YAWMOY	CCDC
C06087	KEGG Ligand
CHEMBL71893	ChEMBL
28987	ChEBI
The data in this table is sourced from UniChem at EBI.