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/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1
SMILES CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI Key LPTITAGPBXDDGR-IWQYDBTJSA-N
Molecular Formula C16H22O11
Exact Mass 390.339 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LPTITAGPBXDDGR-IWQYDBTJSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/LPTITAGPBXDDGR-IWQYDBTJSA-N/NMR/1H/CDCl3/400
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:25:00.851672
MetadataModified 2024-09-07T12:33:51.232427
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL313806 SureChEMBL
15300409 PubChem: Thomson Pharma
10293747 PubChem
98180 Brenda
MolPort-035-783-875 MolPort
CB6739582 ChemicalBook
198608 Brenda
DTXSID70232114 EPA CompTox Dashboard
J885.970A Nikkaji
The data in this table is sourced from UniChem at EBI.