Dataset

p-Cymene 400 MHz in CDCl3 NMR data.

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

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

p-Cymene 400 MHz in CDCl3 NMR data.HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s220.d1220
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1220
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:27:16.101139
MetadataModified	2024-09-23T09:27:28.649995
MetadataPublished	2023-12-21 14:26:13

Field	Value
No additional information available for this Dataset.

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.