Dataset

Abietic acid[2]

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.d5719
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5719
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
CHEBI:28987 chebi
LMPR0104050001 lipidmaps
A9H rcsb_pdb
CHEMBL71893 chembl
28888 surechembl
10569 pubchem
V3DHX33184 fdasrs
PD011897 probes_and_drugs
YAWMOY CCDC
147849 brenda
169638 brenda
191931 brenda
3524 brenda
1074345 bindingdb
50075461 bindingdb
50075858 bindingdb
50076796 bindingdb
50076987 bindingdb
50576986 bindingdb
51175520 bindingdb
Molport-002-507-350 molport
The data in this table is sourced from UniChem at EBI.