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

molecular Image
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

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 2025-02-03T16:35:58.791864
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

irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

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