| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 11:32:04 UTC |
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| Updated at | 2022-09-09 11:32:05 UTC |
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| NP-MRD ID | NP0284018 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 15'-hydroxy-1-methanesulfonyl-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione |
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| Description | 15'-Hydroxy-1-methanesulfonyl-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 15'-hydroxy-1-methanesulfonyl-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione is found in Scedosporium apiospermum. Based on a literature review very few articles have been published on 15'-hydroxy-1-methanesulfonyl-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione. |
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| Structure | CC1(C)N(C2N(C1=O)C1=CC=CC=C1C21CC2N3C(=O)C4=CC=CC=C4N=C3C(=O)C(C)(C)C2(O)O1)S(C)(=O)=O InChI=1S/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 15'-Hydroxy-1-methanesulphonyl-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0,.0,]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione | Generator |
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| Chemical Formula | C28H28N4O7S |
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| Average Mass | 564.6100 Da |
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| Monoisotopic Mass | 564.16787 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)N(C2N(C1=O)C1=CC=CC=C1C21CC2N3C(=O)C4=CC=CC=C4N=C3C(=O)C(C)(C)C2(O)O1)S(C)(=O)=O |
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| InChI Identifier | InChI=1S/C28H28N4O7S/c1-25(2)20(33)21-29-17-12-8-6-10-15(17)22(34)31(21)19-14-27(39-28(19,25)36)16-11-7-9-13-18(16)30-23(27)32(40(5,37)38)26(3,4)24(30)35/h6-13,19,23,36H,14H2,1-5H3 |
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| InChI Key | OHMCPFVLPZTNSW-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridopyrimidines |
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| Sub Class | Not Available |
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| Direct Parent | Pyridopyrimidines |
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| Alternative Parents | |
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| Substituents | - Diazanaphthalene
- Quinazoline
- Pyridopyrimidine
- Alpha-amino acid or derivatives
- Indole or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Pyrimidone
- Benzenoid
- Organosulfonic acid amide
- Organic sulfonic acid amide
- Pyrimidine
- Pyridine
- Imidazolidinone
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary carboxylic acid amide
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Imidazolidine
- Lactam
- Ketone
- Hemiacetal
- Carboxamide group
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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