Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
SMILES CC(c1ccc(cc1)N)C
InChI Key LRTFPLFDLJYEKT-UHFFFAOYSA-N
Molecular Formula C9H13N
Exact Mass 135.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LRTFPLFDLJYEKT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LRTFPLFDLJYEKT-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:18:19.767608
MetadataModified 2025-01-29T16:11:28.809616
MetadataPublished 2024-10-31
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ISO PDBe
DB02114 DrugBank
485432 eMolecules
7464 PubChem
15016624 PubChem: Thomson Pharma
SCHEMBL5955 SureChEMBL
0D54T7V7XL FDA SRS
99-88-7 ACToR
PD008541 ProbesDrugs
43405 ChEBI
J11.624F Nikkaji
MCULE-2931681430 Mcule
20055894 NMRShiftDB
ZINC000001683362 ZINC
DTXSID20243932 EPA CompTox Dashboard
MTBLC43405 Metabolights
HMDB0062481 Human Metabolome Database
CB0466475 ChemicalBook
The data in this table is sourced from UniChem at EBI.