Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-01-05 23:51:29 UTC |
---|
Updated at | 2021-07-15 17:18:12 UTC |
---|
NP-MRD ID | NP0014784 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Pseudellone A |
---|
Provided By | NPAtlas |
---|
Description | Pseudellone A is found in Pseudallescheria and Pseudallescheria ellipsoidea. It was first documented in 2015 (PMID: 26452138). Based on a literature review very few articles have been published on Pseudellone A. |
---|
Structure | [H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@]2(S[C@]3(N(C(=O)[C@]2([H])N([H])C3=O)C([H])([H])[H])C([H])([H])[H])C1=O InChI=1S/C14H13N3O3S/c1-13-11(19)16-9(10(18)17(13)2)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19)/t9-,13+,14+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C14H13N3O3S |
---|
Average Mass | 303.3400 Da |
---|
Monoisotopic Mass | 303.06776 Da |
---|
IUPAC Name | (1S,2R,4R)-4,5-dimethyl-1',2'-dihydro-3-thia-5,7-diazaspiro[bicyclo[2.2.2]octane-2,3'-indole]-2',6,8-trione |
---|
Traditional Name | (1S,2R,4R)-4,5-dimethyl-1'H-3-thia-5,7-diazaspiro[bicyclo[2.2.2]octane-2,3'-indole]-2',6,8-trione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1C(=O)[C@@H]2NC(=O)[C@@]1(C)S[C@@]21C(=O)NC2=CC=CC=C12 |
---|
InChI Identifier | InChI=1S/C14H13N3O3S/c1-13-11(19)16-9(10(18)17(13)2)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19)/t9-,13+,14+/m0/s1 |
---|
InChI Key | JWGKPMGYZPIUOY-CUOATXAZSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
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 | |
---|