Dataset
YAC_1D (Compound 7) Tephrinone.tocsy
Chemical Info
InChI | InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3 |
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SMILES | COC1=C(CC=C(C)C)C2=C(C(=O)CC(C3=CC=CC=C3)O2)C(O)=C1 |
InChI Key | NISHDQWTPMJBJI-UHFFFAOYSA-N |
Molecular Formula | C21H22O4 |
Exact Mass | 338.400 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p62.s432.d2205 |
License URL | https://creativecommons.org/licenses/by/4.0/legalcode |
Source | https://nmrxiv.org/D2205 |
Version | |
Author | Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:48:43.380446 |
MetadataModified | 2024-09-23T09:35:53.567432 |
MetadataPublished | 2024-03-05 20:39:34 |
Field | Value |
---|---|
Measurement Technique | total correlation spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL1089227 | ChEMBL |
LMPK12140171 | LipidMaps |
156589 | PubChem |
60069194 | NMRShiftDB |
16050234 | PubChem: Thomson Pharma |
75291-75-7 | ACToR |
187002 | ChEBI |
J1.176.656K | Nikkaji |
The data in this table is sourced from UniChem at EBI. |