Dataset

patchouli alcohol.apt

Chemical Info

InChI	InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1
SMILES	C[C@H]1CC[C@]2(O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1C3
InChI Key	GGHMUJBZYLPWFD-JVSQWTDWSA-N
Molecular Formula	C15H26O
Exact Mass	222.370 g/mol

Data and Resources

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Metadata Information

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• Measurement
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Field	Value
DOI	10.57992/nmrxiv.p42.s247.d1431
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1431
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:41:18.268589
MetadataModified	2024-09-23T09:28:50.338982
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.440636731038314 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 99.9970768383074 number of data points : 20 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
162957608	PubChem
The data in this table is sourced from UniChem at EBI.