Dataset

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

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.d1098
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1098
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:00:05.415177
MetadataModified 2024-09-23T09:36:51.750463
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : 3448

Temperature : 305.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : single_pulse_dec

Spectral Width : 18.74521883806515

number of data points : 65536 points

relaxation time measurement : 60 seconds

Data-Source Molecule ID Data-Source
J86.711J Nikkaji
10008832 NMRShiftDB
SCHEMBL20316 SureChEMBL
J2.830D Nikkaji
MCULE-2407576698 Mcule
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
50459894 BindingDB
228758 Brenda
DTXSID7025502 EPA CompTox Dashboard
D81QY6I88E FDA SRS
HY-N0368 MedChemExpress
2852 Brenda
135998 Brenda
49180 Brenda
MTBLC17580 Metabolights
149157 Brenda
6549 PubChem
CB5347184 ChemicalBook
17580 Rhea
HMDB0036100 Human Metabolome Database
43269 Brenda
C03985 KEGG Ligand
CHEMBL25306 ChEMBL
17580 ChEBI
2469 Guide to Pharmacology
524828 eMolecules
The data in this table is sourced from UniChem at EBI.