Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-12-23 08:35:09 UTC |
---|
Updated at | 2024-09-03 04:15:37 UTC |
---|
NP-MRD ID | NP0331386 |
---|
Natural Product DOI | https://doi.org/10.57994/0334 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Acetoxytongalide C |
---|
Description | Acetoxytongalide C was first documented in 2022 (PMID: 35771948). |
---|
Structure | CCC[C@@H](OC(C)=O)C1=C(Br)C(O)(CI)OC1=O InChI=1S/C11H14BrIO5/c1-3-4-7(17-6(2)14)8-9(12)11(16,5-13)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11?/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C11H14BrIO5 |
---|
Average Mass | 433.0360 Da |
---|
Monoisotopic Mass | 431.90693 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC[C@@H](OC(C)=O)C1=C(Br)C(O)(CI)OC1=O |
---|
InChI Identifier | InChI=1S/C11H14BrIO5/c1-3-4-7(17-6(2)14)8-9(12)11(16,5-13)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11?/m1/s1 |
---|
InChI Key | WQMOEWNETYQPFN-DKSCNQEISA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | joe_bracegirdle@live.com | Not Available | Not Available | 2022-12-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | joe_bracegirdle@live.com | Not Available | Not Available | 2022-12-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | joe_bracegirdle@live.com | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | joe_bracegirdle@live.com | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | joe_bracegirdle@live.com | Not Available | Not Available | 2022-12-23 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
sp. | | |
|
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|