Dataset

(-)-alpha-Pinene 60/400/600/900 MHz in CDCl3 NMR data.1d

NMR data for (-)-alpha-pinene contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H,13C 2D: HSQC and HMBC acquired 600 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/FHTYTL, Harvard Dataverse, V2

Chemical Info

InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
SMILES	CC1=CCC2CC1C2(C)C
InChI Key	GRWFGVWFFZKLTI-UHFFFAOYSA-N
Molecular Formula	C10H16
Exact Mass	136.230 g/mol

Data and Resources

(-)-alpha-Pinene 60/400/600/900 MHz in CDCl3...HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s221.d1243
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1243
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:39:30.367200
MetadataModified	2025-02-03T15:10:34.497781
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : single_pulse_dec Spectral Width : 18.74521883806515 number of data points : 65536 points relaxation time measurement : 54 seconds

Data-Source Molecule ID	Data-Source
C09880	KEGG Ligand
CHEMBL442565	ChEMBL
HMDB0302508	Human Metabolome Database
VOBFIB	CCDC
J3.210G	Nikkaji
DB15573	DrugBank
DTXSID4026501	EPA CompTox Dashboard
MTBLC36740	Metabolights
CB3350144	ChemicalBook
CB8209087	ChemicalBook
36740	Rhea
7315	Brenda
3861	Brenda
101317	Brenda
SCHEMBL13301	SureChEMBL
2504	NMRShiftDB
MCULE-3589656574	Mcule
36740	ChEBI
80-56-8	ACToR
102640-64-2	ACToR
appnn	Recon
7785-26-4	ACToR
.ALPHA.-PINENE	clinicaltrials
6654	PubChem
16495825	PubChem: Thomson Pharma
67762-73-6	ACToR
7785-70-8	ACToR
2437-95-8	ACToR
PD057834	ProbesDrugs
ALPHA-PINENE	clinicaltrials
482035	eMolecules
The data in this table is sourced from UniChem at EBI.