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/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18-,19+/m0/s1
SMILES C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(O)cc2)O
InChI Key VJFMSYZSFUWQPZ-BIPCEHGGSA-N
Molecular Formula C19H22N2O2
Exact Mass 310.390 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VJFMSYZSFUWQPZ-BIPCEHGGSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VJFMSYZSFUWQPZ-BIPCEHGGSA-N/CHMO0000595
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:17:49.480999
MetadataModified 2025-01-29T16:10:58.642109
MetadataPublished 2024-10-29
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
73J76E056V FDA SRS
SCHEMBL2332994 SureChEMBL
60032709 NMRShiftDB
524-63-0 ACToR
16524138 PubChem: Thomson Pharma
DTXSID30878416 EPA CompTox Dashboard
ZINC000004097180 ZINC
92792 PubChem
J3.150.665D Nikkaji
The data in this table is sourced from UniChem at EBI.