Dataset

Myrcene 60/400/900 MHz in CDCl3 NMR data.hsqc

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.d1191
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1191
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:03:22.904616
MetadataModified 2024-09-23T09:37:10.753194
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CHLOROFORM-D

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

NMR spectrum by dimensionality : 2

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

Spectral Width :

number of data points : points

relaxation time measurement : seconds

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