Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 07:06:36 UTC |
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Updated at | 2022-09-09 07:06:36 UTC |
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NP-MRD ID | NP0281010 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 23,28-dimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8(37),9(13),14,21(36),22,24,27(35),28,30(34),38-dodecaen-24-ol |
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Description | (-)-Nortenuipine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed (-)-Nortenuipine is a very strong basic compound (based on its pKa). |
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Structure | COC1=CC2=C3C(CC4=CC5=C(OCO5)C(OC5=CC=C(CC6N(C)CCC7=CC(OC)=C(OC3=C1O)C=C67)C=C5)=C4)N(C)CC2 InChI=1S/C37H38N2O7/c1-38-11-9-23-17-29(41-3)30-19-26(23)27(38)13-21-5-7-25(8-6-21)45-33-16-22(15-32-36(33)44-20-43-32)14-28-34-24(10-12-39(28)2)18-31(42-4)35(40)37(34)46-30/h5-8,15-19,27-28,40H,9-14,20H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C37H38N2O7 |
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Average Mass | 622.7180 Da |
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Monoisotopic Mass | 622.26790 Da |
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IUPAC Name | 23,28-dimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8(37),9(13),14,21(36),22,24,27,29,34,38-dodecaen-24-ol |
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Traditional Name | 23,28-dimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8(37),9(13),14,21(36),22,24,27,29,34,38-dodecaen-24-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C3C(CC4=CC5=C(OCO5)C(OC5=CC=C(CC6N(C)CCC7=CC(OC)=C(OC3=C1O)C=C67)C=C5)=C4)N(C)CC2 |
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InChI Identifier | InChI=1S/C37H38N2O7/c1-38-11-9-23-17-29(41-3)30-19-26(23)27(38)13-21-5-7-25(8-6-21)45-33-16-22(15-32-36(33)44-20-43-32)14-28-34-24(10-12-39(28)2)18-31(42-4)35(40)37(34)46-30/h5-8,15-19,27-28,40H,9-14,20H2,1-4H3 |
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InChI Key | MQYITJVXEOIJRY-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Oxyneolignan skeleton
- Diaryl ether
- Tetrahydroisoquinoline
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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