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

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

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