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/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
SMILES OCCCCCl
InChI Key HXHGULXINZUGJX-UHFFFAOYSA-N
Exact Mass 108.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:21:31.489369
MetadataModified 2024-09-23T09:25:50.792700
MetadataPublished 2024-08-07
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 256

Title : JBA-CCP-C621_1

Date : 20240403

Start time : 9.19 h

Instrument : spect

Label : JBA-4

ID : 119353

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 256

Title : JBA-CCP-C621_2

Date : 20240403

Start time : 8.57 h

Instrument : spect

Label : JBA-4

ID : 119353

Solvent : DMSO

Data-Source Molecule ID Data-Source
91667 Brenda
87310 ChEBI
J35.120B Nikkaji
HMDB0246381 Human Metabolome Database
MCULE-3507644812 Mcule
ZINC000001712476 ZINC
DTXSID2061301 EPA CompTox Dashboard
10016642 NMRShiftDB
490942 eMolecules
928-51-8 ACToR
15194315 PubChem: Thomson Pharma
42EI3I5AY0 FDA SRS
43431 Brenda
CB5100347 ChemicalBook
MTBLC87310 Metabolights
SCHEMBL1041 SureChEMBL
CHEMBL2260957 ChEMBL
13569 PubChem
The data in this table is sourced from UniChem at EBI.