Dataset

(-)-beta-Pinene 60/400/900 MHz in CDCl3 NMR data.2d

NMR data for (-)-beta-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 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
SMILES C=C1CCC2CC1C2(C)C
InChI Key WTARULDDTDQWMU-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s195.d911
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D911
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T16:52:11.088207
MetadataModified 2024-09-23T09:36:11.214239
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 3448

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

Spectral Width : [18.74521883806515, 170.1050644511075]

number of data points : 1024 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
DB15574 DrugBank
DTXSID7027049 EPA CompTox Dashboard
50025 ChEBI
MolPort-004-956-468 MolPort
SCHEMBL13300 SureChEMBL
J2.017F Nikkaji
CHEMBL501351 ChEMBL
C09882 KEGG Ligand
3716369 eMolecules
60018986 NMRShiftDB
MTBLC50025 Metabolights
50025 Rhea
14896 PubChem
PD076341 ProbesDrugs
18172-67-3 ACToR
12002-07-2 ACToR
211108-08-6 ACToR
127-91-3 ACToR
The data in this table is sourced from UniChem at EBI.