Record Information |
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Version | 2.0 |
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Created at | 2023-10-04 16:29:23 UTC |
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Updated at | 2024-09-03 04:18:02 UTC |
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NP-MRD ID | NP0331906 |
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Natural Product DOI | https://doi.org/10.57994/1260 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(6S) sulphonyl-7,8-dehydrodiscorhabdin E |
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Description | (+)-(6S) sulphonyl-7,8-dehydrodiscorhabdin E belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. (+)-(6S) sulphonyl-7,8-dehydrodiscorhabdin E was first documented in 2023 (PMID: 37755087). Based on a literature review very few articles have been published on (+)-(6S) sulphonyl-7,8-dehydrodiscorhabdin E. |
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Structure | OS(=O)(=O)C1=CC(=O)C(Br)=C[C@]11C=CNC2=C1C1=[NH+]CCC3=CNC(=C13)C2=O InChI=1S/C18H12BrN3O5S/c19-9-6-18(11(5-10(9)23)28(25,26)27)2-4-21-16-13(18)14-12-8(1-3-20-14)7-22-15(12)17(16)24/h2,4-7,21-22H,1,3H2,(H,25,26,27)/p+1/t18-/m1/s1 |
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Synonyms | Value | Source |
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(+)-(6S) Sulfonyl-7,8-dehydrodiscorhabdin e | Generator |
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Chemical Formula | C18H13BrN3O5S |
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Average Mass | 463.2800 Da |
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Monoisotopic Mass | 461.97538 Da |
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IUPAC Name | (1S)-3-bromo-4,8'-dioxo-6-sulfo-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),2,2'(7'),4',5,9'(16'),11'-heptaen-15'-ium |
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Traditional Name | (1S)-3-bromo-4,8'-dioxo-6-sulfo-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),2,2'(7'),4',5,9'(16'),11'-heptaen-15'-ium |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)C1=CC(=O)C(Br)=C[C@]11C=CNC2=C1C1=[NH+]CCC3=CNC(=C13)C2=O |
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InChI Identifier | InChI=1S/C18H12BrN3O5S/c19-9-6-18(11(5-10(9)23)28(25,26)27)2-4-21-16-13(18)14-12-8(1-3-20-14)7-22-15(12)17(16)24/h2,4-7,21-22H,1,3H2,(H,25,26,27)/p+1/t18-/m1/s1 |
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InChI Key | MXNFEJLNYOVSOW-GOSISDBHSA-O |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.314502325, C2D6OS, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 2D NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-10-04 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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brevis | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Phenanthrolines |
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Sub Class | Not Available |
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Direct Parent | Phenanthrolines |
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Alternative Parents | |
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Substituents | - 1,7-phenanthroline
- Pyrroloquinoline
- Pyrrolo[4,3,2-de]quinoline
- Indole or derivatives
- Aryl ketone
- Tetrahydropyridine
- Dihydropyridine
- Alpha-branched alpha,beta-unsaturated-ketone
- Substituted pyrrole
- Alpha-haloketone
- Heteroaromatic compound
- Alpha,beta-unsaturated ketone
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Secondary ketimine
- Pyrrole
- Enone
- Acryloyl-group
- Cyclic ketone
- Ketone
- Azacycle
- Bromoalkene
- Haloalkene
- Vinyl halide
- Vinyl bromide
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Amine
- Organic cation
- 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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