Dataset

Abietic acid.hsqc

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s240.d1384
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1384
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:14:38.496191
MetadataModified	2024-09-23T09:32:34.355043
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] 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 : 4 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsp Spectral Width : [7.97020137915034, 159.990523460763] number of data points : 19 points relaxation time measurement : 2 seconds

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