Dataset

p-Cymene 400 MHz in CDCl3 NMR data.2d

NMR data of p-cymene in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/NIHKML, Harvard Dataverse, V1

Chemical Info

molecular Image
InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
SMILES CC1=CC=C(C(C)C)C=C1
InChI Key HFPZCAJZSCWRBC-UHFFFAOYSA-N
Molecular Formula C10H14
Exact Mass 134.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s220.d1221
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1221
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:27:18.742659
MetadataModified 2024-09-23T09:27:29.197655
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : CHLOROFORM-D

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

NMR spectrum by dimensionality : 2

NMR probe : 3448

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 4 scans

nuclear magnetic resonance pulse sequence : cosy.jxp

Spectral Width : [18.790279460272032, 15.001571319128061]

number of data points : 1280 points

relaxation time measurement : 4 seconds

Data-Source Molecule ID Data-Source
10008802 NMRShiftDB
PIWBIK CCDC
J11.621A Nikkaji
SCHEMBL1143 SureChEMBL
7463 PubChem
PD076332 ProbesDrugs
1G1C8T1N7Q FDA SRS
14793787 PubChem: Thomson Pharma
4939-75-7 ACToR
25155-15-1 ACToR
99-87-6 ACToR
4-CYMENE rxnorm
ZINC000000968246 ZINC
LMPR0102090014 LipidMaps
MCULE-1794861612 Mcule
CB9262508 ChemicalBook
28768 Rhea
248165 BindingDB
HMDB0005805 Human Metabolome Database
71405 Brenda
175882 Brenda
MTBLC28768 Metabolights
DTXSID3026645 EPA CompTox Dashboard
CHEMBL442915 ChEMBL
28768 ChEBI
C06575 KEGG Ligand
MML PDBe
495775 eMolecules
The data in this table is sourced from UniChem at EBI.