Dataset

1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)

dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.386 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0001151
License URL
Source https://www.chemotion-repository.net/inchikey/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0001151
Version
Author Dieter Sicker
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T00:56:48.168309
MetadataModified 2024-09-08T00:56:48.168314
MetadataPublished 2023-05-11
Field Value
Measurement Technique 1H–1H nuclear Overhauser enhancement spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL263094 ChEMBL
10255083 PubChem
PD163979 ProbesDrugs
15258465 PubChem: Thomson Pharma
1343-78-8 ACToR
1390-65-4 ACToR
SCHEMBL1808534 SureChEMBL
CID8Z8N95N FDA SRS
78310 ChEBI
J107.996D Nikkaji
DTXSID9022817 EPA CompTox Dashboard
ZINC000028095922 ZINC
CARMINIC ACID rxnorm
MTBLC78310 Metabolights
CB1428489 ChemicalBook
26750165 eMolecules
The data in this table is sourced from UniChem at EBI.