Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data.hmbc

NMR data for linalool 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/KUEDTG, Harvard Dataverse, V2

Chemical Info

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES C=CC(C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s210.d1104
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1104
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:00:18.895849
MetadataModified 2024-09-23T09:36:53.768464
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique heteronuclear multiple bond 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 : ghmbcad_auto.jxp

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
MCULE-2407576698 Mcule
SCHEMBL20316 SureChEMBL
J86.711J Nikkaji
MolPort-001-783-101 MolPort
10008832 NMRShiftDB
J2.830D Nikkaji
50459894 BindingDB
DTXSID7025502 EPA CompTox Dashboard
D81QY6I88E FDA SRS
HY-N0368 MedChemExpress
228758 Brenda
15237804 PubChem: Thomson Pharma
PD048658 ProbesDrugs
11024-20-7 ACToR
126-90-9 ACToR
126-91-0 ACToR
78-70-6 ACToR
22564-99-4 ACToR
CB5347184 ChemicalBook
HMDB0036100 Human Metabolome Database
17580 Rhea
43269 Brenda
149157 Brenda
2852 Brenda
49180 Brenda
135998 Brenda
6549 PubChem
MTBLC17580 Metabolights
17580 ChEBI
C03985 KEGG Ligand
2469 Guide to Pharmacology
CHEMBL25306 ChEMBL
524828 eMolecules
The data in this table is sourced from UniChem at EBI.