Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 01:00:26 UTC |
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Updated at | 2021-06-30 00:19:28 UTC |
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NP-MRD ID | NP0043665 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | psammaplysin Y |
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Provided By | JEOL Database |
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Description | (4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. psammaplysin Y is found in Suberea sp. It was first documented in 2013 (Lee, Y. -J., et al.). Based on a literature review very few articles have been published on (4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide. |
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Structure | [H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])C([H])=C1C(=O)C([H])([H])C([H])([H])C1=O InChI=1S/C27H27Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h9-10,12-13,25,32,37H,2-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H27Br4N3O8 |
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Average Mass | 841.1420 Da |
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Monoisotopic Mass | 836.85317 Da |
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IUPAC Name | (4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide |
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Traditional Name | (4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])C([H])=C1C(=O)C([H])([H])C([H])([H])C1=O |
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InChI Identifier | InChI=1S/C27H27Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h9-10,12-13,25,32,37H,2-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1 |
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InChI Key | AGYRMILSFUUODG-BDYUSTAISA-N |
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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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Suberea sp. | JEOL database | - Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenethylamines |
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Direct Parent | Phenethylamines |
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Alternative Parents | |
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Substituents | - Phenethylamine
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Bromobenzene
- Halobenzene
- Aralkylamine
- Aryl bromide
- Aryl halide
- Vinylogous amide
- Isoxazoline
- Oxime ether
- Secondary alcohol
- Cyclic ketone
- Carboxamide group
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Ketone
- Allylamine
- Oxacycle
- Carboxylic acid derivative
- Secondary aliphatic amine
- Enamine
- Ether
- Azacycle
- Bromoalkene
- Haloalkene
- Organoheterocyclic compound
- Vinyl halide
- Vinyl bromide
- Secondary amine
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organohalogen compound
- Organobromide
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- 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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