Dataset

NMR_Bruker-FID.aptjmod

This dataset contains NMR spectra obtained for the sample NMR_Bruker-FID date: 2011-06-28.

Chemical Info

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES CC1=C2C(=O)C3=C(C(=O)C2=CC(O)=C1C(=O)O)C(O)=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p17.s274.d1604
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1604
Version
Author Franziska Schulze, Juliane Titus, Peter Mettke, Stefan Berger, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker.
Maintainer
Language english
MetadataCreated 2024-04-22T16:27:49.283501
MetadataModified 2024-09-23T09:33:56.431254
MetadataPublished 2024-01-02 13:53:30
Field Value
Measurement Technique aptjmod
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

Temperature : 323 K

magnetic field strength : 9.391509674744551 Tesla

number of scans : 20480 scans

nuclear magnetic resonance pulse sequence : aptsp.ber

Spectral Width : 199.649506900724

number of data points : 6 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
CHEMBL263094 ChEMBL
10255083 PubChem
PD163979 ProbesDrugs
15258465 PubChem: Thomson Pharma
1343-78-8 ACToR
1390-65-4 ACToR
SCHEMBL1808534 SureChEMBL
26750165 eMolecules
CB1428489 ChemicalBook
CARMINIC ACID rxnorm
MTBLC78310 Metabolights
DTXSID9022817 EPA CompTox Dashboard
ZINC000028095922 ZINC
CID8Z8N95N FDA SRS
J107.996D Nikkaji
MolPort-006-823-907 MolPort
78310 ChEBI
The data in this table is sourced from UniChem at EBI.