| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 23:16:03 UTC |
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| Updated at | 2022-04-28 23:16:04 UTC |
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| NP-MRD ID | NP0078139 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Laurelliptinhexadecan-1-one |
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| Description | 1-[(9S)-5,16-dihydroxy-4,15-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,13,15-hexaen-10-yl]hexadecan-1-one belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. (+)-Laurelliptinhexadecan-1-one is found in Cocculus orbiculatus. Based on a literature review very few articles have been published on 1-[(9S)-5,16-dihydroxy-4,15-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,13,15-hexaen-10-yl]hexadecan-1-one. |
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| Structure | CCCCCCCCCCCCCCCC(=O)N1CCC2=CC(OC)=C(O)C3=C2[C@@H]1CC1=C3C=C(OC)C(O)=C1 InChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(37)35-19-18-24-22-30(40-3)34(38)33-26-23-29(39-2)28(36)21-25(26)20-27(35)32(24)33/h21-23,27,36,38H,4-20H2,1-3H3/t27-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H49NO5 |
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| Average Mass | 551.7680 Da |
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| Monoisotopic Mass | 551.36107 Da |
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| IUPAC Name | 1-[(9S)-5,16-dihydroxy-4,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-yl]hexadecan-1-one |
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| Traditional Name | 1-[(9S)-5,16-dihydroxy-4,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-yl]hexadecan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCC(=O)N1CCC2=CC(OC)=C(O)C3=C2[C@@H]1CC1=C3C=C(OC)C(O)=C1 |
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| InChI Identifier | InChI=1S/C34H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(37)35-19-18-24-22-30(40-3)34(38)33-26-23-29(39-2)28(36)21-25(26)20-27(35)32(24)33/h21-23,27,36,38H,4-20H2,1-3H3/t27-/m0/s1 |
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| InChI Key | PCKXTUJCYVAGNO-MHZLTWQESA-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, 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 |
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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 aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Aporphines |
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| Sub Class | Not Available |
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| Direct Parent | Aporphines |
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| Alternative Parents | |
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| Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- 1-naphthol
- Naphthalene
- Tetrahydroisoquinoline
- Quinoline
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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