Dataset

cis-abienol.

This dataset contains NMR spectra obtained for the sample -cis-abienol name: 1 phc0: -168.290070587 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 499.695769678 spectralWidth: 16.035397934193835 numberOfPoints: 16384 frequencyOffset: 2998.222000030637 originFrequency: 499.6987679 name: 2 phc0: 20.596279039 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 125.648601225 spectralWidth: 248.70949374152096 numberOfPoints: 32768 frequencyOffset: 13821.375000006243 originFrequency: 125.6624226

Chemical Info

InChI	InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16?,17-,19+,20-/m1/s1
SMILES	C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O
InChI Key	ZAZVCYBIABTSJR-BUMOLROVSA-N

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p75.s610.d3235
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3235
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T15:39:37.460858
MetadataModified	2025-02-03T15:39:37.460865
MetadataPublished	2024-06-24 23:01:55
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : cdcl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Temperature : 25 K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : 248.70949374152096 number of data points : 32768 points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
SCHEMBL15220009	SureChEMBL
16218516	PubChem: Thomson Pharma
11140835	PubChem
60004205	NMRShiftDB
The data in this table is sourced from UniChem at EBI.