Dataset

Abietic acid[6]

This dataset contains NMR spectra obtained for the sample -Abietic acid Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 700.15 Magnetic Field Strength: 16.444139549111398 Number of Scans: 1 NMR Pulse Sequence: zg Spectral Width: 14.0576456906029 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 700.1542009 Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: aptjmod Temperature: 298 Observed Frequency: 176.052858 Magnetic Field Strength: 16.441635051683804 Number of Scans: 512 NMR Pulse Sequence: aptsp.ber Spectral Width: 240.655048240644 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 176.07310407867 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: cosy Temperature: 298 Observed Frequency: 700.15,700.15 Magnetic Field Strength: 16.444139549111398 Number of Scans: 8 NMR Pulse Sequence: cosygpmfph Spectral Width: 7.97019978511628,7.99921479413518 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 700.152730585,700.152730585 Nucleus: 1H,1H NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: noesy Temperature: 298 Observed Frequency: 700.15,700.15 Magnetic Field Strength: 16.444139549111398 Number of Scans: 8 NMR Pulse Sequence: noesygpph Spectral Width: 7.97019978511628,7.99921479413518 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 700.152730585,700.152730585 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: hsqc Temperature: 298 Observed Frequency: 700.15,176.052858 Magnetic Field Strength: 16.444139549111398 Number of Scans: 4 NMR Pulse Sequence: hsqcedetgpsp Spectral Width: 7.97020137915034,159.990523460763 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 700.152590555,176.066766175782 Nucleus: 1H,13C NMR Solvent: CDCl3 NMR Probe: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 NMR Pulse Sequence: hmbc Temperature: 298 Observed Frequency: 700.15,176.052858 Magnetic Field Strength: 16.444139549111398 Number of Scans: 8 NMR Pulse Sequence: hmbcgpl2ndqf Spectral Width: 7.97020137915033,199.984554888321 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 700.152590555,176.069935127226

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s1305.d5723
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5723
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2025-08-31T17:42:30.000000Z
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent :

acquisition nucleus :

NMR spectrum by dimensionality :

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence :

Spectral Width :

number of data points : points

relaxation time measurement : 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.