Dataset

D-Limonene 400 MHz in DMSOd6 NMR data.2d

NMR data of D-limonene in DMSOd6. 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/2UEA9M, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
SMILES	C=C(C)C1CC=C(C)CC1
InChI Key	XMGQYMWWDOXHJM-UHFFFAOYSA-N
Molecular Formula	C10H16
Exact Mass	136.230 g/mol

Data and Resources

D-Limonene 400 MHz in DMSOd6 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s200.d968
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D968
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:54:06.366909
MetadataModified	2024-09-23T09:36:21.072409
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp Spectral Width : [18.74521883806515, 250.19477286470737] number of data points : 2048 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
498518	eMolecules
CHEMBL15799	ChEMBL
15384	ChEBI
C06078	KEGG Ligand
65996-98-7	ACToR
5989-54-8	ACToR
26123-39-7	ACToR
138-86-3	ACToR
PD001977	ProbesDrugs
5989-27-5	ACToR
15146675	PubChem: Thomson Pharma
6876-12-6	ACToR
J2.532A	Nikkaji
SCHEMBL8829	SureChEMBL
10008727	NMRShiftDB
AHEXES	CCDC
LIMONENE, ()-	rxnorm
9MC3I34447	FDA SRS
MCULE-2462317444	Mcule
DTXSID2029612	EPA CompTox Dashboard
22311	PubChem
9366	Brenda
MTBLC15384	Metabolights
HMDB0032473	Human Metabolome Database
The data in this table is sourced from UniChem at EBI.