Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
SMILES COC(=O)CCC(=O)OC
InChI Key MUXOBHXGJLMRAB-UHFFFAOYSA-N
Exact Mass 146.141 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:50.690570
MetadataModified 2024-09-23T09:25:47.886977
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hmbcetgpl3nd

number of scans : 4 scans

Title : GH_106-65-0_CDCl3

Date : 20240727

Starting time : 0.11 h

instrument : AVIII300

label : GEH-77

id : 119868

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
DIMETHYL SUCCINATE rxnorm
165393 ChEBI
VEBYEG CCDC
ZINC000001683870 ZINC
J3.244A Nikkaji
DTXSID5025152 EPA CompTox Dashboard
CHEMBL556489 ChEMBL
10016853 NMRShiftDB
MCULE-1133524094 Mcule
SCHEMBL10213 SureChEMBL
16569 Brenda
CB9230712 ChemicalBook
9HB PDBe
166888 Brenda
HMDB0033837 Human Metabolome Database
15847 Brenda
478821 eMolecules
15165145 PubChem: Thomson Pharma
914I2127JR FDA SRS
106-65-0 ACToR
7820 PubChem
The data in this table is sourced from UniChem at EBI.