Dataset

TRANS ANETHOL.hsqc

Chemical Info

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES C/C=C/C1=CC=C(OC)C=C1
InChI Key RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s250.d1449
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1449
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:16:07.321090
MetadataModified 2024-09-23T09:32:44.495203
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

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

NMR spectrum by dimensionality : 2

NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

Temperature : 298.2 K

magnetic field strength : 9.3935106991479 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hsqcetgp

Spectral Width : [8.98092415503016, 180.120918220313]

number of data points : 3 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
CHEMBL452630 ChEMBL
35616 ChEBI
C10428 KEGG Ligand
ANETHOLE rxnorm
DB15916 DrugBank
HY-B0900 MedChemExpress
MCULE-2192618547 Mcule
LSM-44647 LINCS
TUTZAM CCDC
ZINC000000967630 ZINC
J61.645A Nikkaji
J4.026F Nikkaji
DTXSID9020087 EPA CompTox Dashboard
30001040 NMRShiftDB
477836 eMolecules
35616 Rhea
CB3228733 ChemicalBook
154344 Brenda
MTBLC35616 Metabolights
19099 Brenda
CB0228732 ChemicalBook
14867360 PubChem: Thomson Pharma
637563 PubChem
PD000888 ProbesDrugs
ANETHOLE clinicaltrials
SCHEMBL48599 SureChEMBL
109957-71-3 ACToR
4180-23-8 ACToR
104-46-1 ACToR
Q3JEK5DO4K FDA SRS
The data in this table is sourced from UniChem at EBI.