Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 15:14:08 UTC |
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Updated at | 2022-09-11 15:14:08 UTC |
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NP-MRD ID | NP0316204 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-(3-hydroxyphenyl)-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaene-5,12,24-triol |
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Description | 10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,24-triol belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. 10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,24-triol is a very strong basic compound (based on its pKa). |
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Structure | OC1=CC=CC(=C1)C12CC3=CN(CCC4=CC=C(C(O)=C4)C4=CC=C(O)C=C34)C1CC1=CC=CC(O)=C21 InChI=1S/C32H27NO4/c34-23-5-2-4-22(15-23)32-17-21-18-33(30(32)14-20-3-1-6-28(36)31(20)32)12-11-19-7-9-26(29(37)13-19)25-10-8-24(35)16-27(21)25/h1-10,13,15-16,18,30,34-37H,11-12,14,17H2 |
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Synonyms | Not Available |
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Chemical Formula | C32H27NO4 |
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Average Mass | 489.5710 Da |
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Monoisotopic Mass | 489.19401 Da |
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IUPAC Name | 10-(3-hydroxyphenyl)-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaene-5,12,24-triol |
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Traditional Name | 10-(3-hydroxyphenyl)-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaene-5,12,24-triol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=CC(=C1)C12CC3=CN(CCC4=CC=C(C(O)=C4)C4=CC=C(O)C=C34)C1CC1=CC=CC(O)=C21 |
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InChI Identifier | InChI=1S/C32H27NO4/c34-23-5-2-4-22(15-23)32-17-21-18-33(30(32)14-20-3-1-6-28(36)31(20)32)12-11-19-7-9-26(29(37)13-19)25-10-8-24(35)16-27(21)25/h1-10,13,15-16,18,30,34-37H,11-12,14,17H2 |
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InChI Key | XYRPFAQDABXKMI-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Tetrahydropyridine
- Monocyclic benzene moiety
- Tertiary aliphatic amine
- Tertiary amine
- Enamine
- Azacycle
- Organoheterocyclic compound
- Polyol
- Amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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