Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)
SMILES NCCCCNC(=O)OC(C)(C)C
InChI Key ZFQWJXFJJZUVPI-UHFFFAOYSA-N
Molecular Formula C9H20N2O2
Exact Mass 188.267 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZFQWJXFJJZUVPI-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/ZFQWJXFJJZUVPI-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Michael Mertens
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:55:50.689781
MetadataModified 2025-01-29T16:47:38.051047
MetadataPublished 2024-12-03
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 299.2 K

PULPROG : zg30

number of scans : 16 scans

Title : 14MTP5-BT

Date : 20220406

Starting time : 17.51 h

instrument : AV400TR

label : MWM-61

id : 128159

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
4351 PubChem
14772882 PubChem: Thomson Pharma
PD127402 ProbesDrugs
483400 eMolecules
SCHEMBL181700 SureChEMBL
J793.451C Nikkaji
ZINC000002557989 ZINC
HY-40178 MedChemExpress
CHEMBL3356838 ChEMBL
CB0166423 ChemicalBook
The data in this table is sourced from UniChem at EBI.