Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 13:35:44 UTC |
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Updated at | 2022-09-02 13:35:44 UTC |
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NP-MRD ID | NP0156392 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,9r)-5-(1h-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol |
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Description | (1R,9R)-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]Hexadeca-2,4,6,11,13,15-hexaene-1,4-diol belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on (1R,9R)-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]Hexadeca-2,4,6,11,13,15-hexaene-1,4-diol. |
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Structure | COC1=C2O[C@H]3NC4=CC=CC=C4[C@@]3(O)C2=C(OC)C(O)=C1C1=CNC2=CC=CC=C12 InChI=1S/C24H20N2O5/c1-29-20-17(13-11-25-15-9-5-3-7-12(13)15)19(27)21(30-2)18-22(20)31-23-24(18,28)14-8-4-6-10-16(14)26-23/h3-11,23,25-28H,1-2H3/t23-,24-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H20N2O5 |
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Average Mass | 416.4330 Da |
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Monoisotopic Mass | 416.13722 Da |
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IUPAC Name | (1R,9R)-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol |
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Traditional Name | (1R,9R)-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaene-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2O[C@H]3NC4=CC=CC=C4[C@@]3(O)C2=C(OC)C(O)=C1C1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C24H20N2O5/c1-29-20-17(13-11-25-15-9-5-3-7-12(13)15)19(27)21(30-2)18-22(20)31-23-24(18,28)14-8-4-6-10-16(14)26-23/h3-11,23,25-28H,1-2H3/t23-,24-/m1/s1 |
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InChI Key | BNNQNJBXFAFMOE-DNQXCXABSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indoles |
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Direct Parent | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- Coumaran
- Dihydroindole
- Anisole
- Alkyl aryl ether
- Secondary aliphatic/aromatic amine
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Tertiary alcohol
- Secondary amine
- Ether
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- 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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