Dataset

p-Cymene 400 MHz in CDCl3 NMR data.1d

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.d1225
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1225
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:27:54.199124
MetadataModified 2024-09-23T09:27:32.158181
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 3448

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 1024 scans

nuclear magnetic resonance pulse sequence : carbon.jxp

Spectral Width : 314.0070760448474

number of data points : 65536 points

relaxation time measurement : 2 seconds

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