Dataset

Myrcene 60/400/900 MHz in CDCl3 NMR data.1d

NMR data for myrcene contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe), 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/BBYECY, Harvard Dataverse, V2

Chemical Info

molecular Image
InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
SMILES C=CC(=C)CCC=C(C)C
InChI Key UAHWPYUMFXYFJY-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s217.d1194
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1194
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:03:31.101952
MetadataModified 2024-09-23T09:37:11.862676
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 : 262144 points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
31253 PubChem
PD080528 ProbesDrugs
MYRCENE clinicaltrials
3M39CZS25B FDA SRS
123-35-3 ACToR
14916067 PubChem: Thomson Pharma
MTBLC17221 Metabolights
17221 Rhea
24584 Brenda
CB0135735 ChemicalBook
J2.010I Nikkaji
6090 Brenda
HMDB0038169 Human Metabolome Database
CHEMBL455491 ChEMBL
17221 ChEBI
C06074 KEGG Ligand
526705 eMolecules
MYRCENE rxnorm
ZINC000001530331 ZINC
LMPR0102010005 LipidMaps
DTXSID6025692 EPA CompTox Dashboard
10016287 NMRShiftDB
SCHEMBL21622 SureChEMBL
MolPort-001-792-515 MolPort
The data in this table is sourced from UniChem at EBI.