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.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 2024-09-23T09:28:38.894808
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
SCHEMBL13301 SureChEMBL
DTXSID4026501 EPA CompTox Dashboard
DB15573 DrugBank
HMDB0302508 Human Metabolome Database
VOBFIB CCDC
J3.210G Nikkaji
36740 ChEBI
6654 PubChem
2504 NMRShiftDB
MCULE-3589656574 Mcule
482035 eMolecules
36740 Rhea
3861 Brenda
7315 Brenda
101317 Brenda
MTBLC36740 Metabolights
CB8209087 ChemicalBook
CB3350144 ChemicalBook
PD057834 ProbesDrugs
ALPHA-PINENE clinicaltrials
.ALPHA.-PINENE clinicaltrials
7785-26-4 ACToR
appnn Recon
102640-64-2 ACToR
7785-70-8 ACToR
2437-95-8 ACToR
67762-73-6 ACToR
80-56-8 ACToR
16495825 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.