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

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s221.d1230
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1230
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:27:40.904923
MetadataModified 2024-09-23T09:27:31.165759
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : zg

Spectral Width :

number of data points : 65536 points

relaxation time measurement : seconds

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