| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 10:22:37 UTC |
|---|
| Updated at | 2022-04-28 10:22:37 UTC |
|---|
| NP-MRD ID | NP0066210 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Nortryptoquivalone |
|---|
| Description | Nortryptoquivalone belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Nortryptoquivalone is found in Aspergillus clavatus (NRRL5890). Based on a literature review very few articles have been published on Nortryptoquivalone. |
|---|
| Structure | CC(C)C(=O)C1=NC2=CC=CC=C2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)[C@@H](C)C(=O)N1C1=C2C=CC=C1 InChI=1S/C26H24N4O6/c1-13(2)20(31)21-27-17-10-6-4-8-15(17)23(33)28(21)19-12-26(36-24(19)34)16-9-5-7-11-18(16)29-22(32)14(3)30(35)25(26)29/h4-11,13-14,19,25,35H,12H2,1-3H3/t14-,19+,25-,26-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| Tryptoquivaline b | MeSH | | Tryptoquivalone | MeSH |
|
|---|
| Chemical Formula | C26H24N4O6 |
|---|
| Average Mass | 488.5000 Da |
|---|
| Monoisotopic Mass | 488.16958 Da |
|---|
| IUPAC Name | (2S,4'R,9S,9aS)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxo-3,4-dihydroquinazolin-3-yl]-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione |
|---|
| Traditional Name | (2S,4'R,9S,9aS)-1-hydroxy-2-methyl-4'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]-2,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)C(=O)C1=NC2=CC=CC=C2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)[C@@H](C)C(=O)N1C1=C2C=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C26H24N4O6/c1-13(2)20(31)21-27-17-10-6-4-8-15(17)23(33)28(21)19-12-26(36-24(19)34)16-9-5-7-11-18(16)29-22(32)14(3)30(35)25(26)29/h4-11,13-14,19,25,35H,12H2,1-3H3/t14-,19+,25-,26-/m0/s1 |
|---|
| InChI Key | KKKXNFWTLBZDAQ-RDUQTRIHSA-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 | | Species Name | Source | Reference |
|---|
| Aspergillus clavatus (NRRL5890) | Fungi | |
|
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | Alpha amino acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-amino acid ester
- Quinazoline
- Indole or derivatives
- Aryl ketone
- Aryl alkyl ketone
- Pyrimidone
- Gamma butyrolactone
- Imidazolidinone
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Oxolane
- Imidazolidine
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Lactam
- Ketone
- Azacycle
- N-organohydroxylamine
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| 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 | |
|---|