Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:49:06 UTC |
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Updated at | 2021-06-30 00:19:03 UTC |
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NP-MRD ID | NP0043399 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-1,3,4-dehydrocepharanthine-2'beta-N-oxide |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | (13R,14S)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13λ⁵,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]Nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),27,29,31,34,37-tetradecaen-13-one belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. (+)-1,3,4-dehydrocepharanthine-2'beta-N-oxide is found in Stephania epigaea. It was first documented in 2013 (Lv, J. -J., et al.). Based on a literature review very few articles have been published on (13R,14S)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13λ⁵,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]Nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),27,29,31,34,37-tetradecaen-13-one. |
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Structure | [H]C1=NC2=C3C([H])=C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@]([H])(C([H])([H])C4=C([H])C([H])=C(OC6=C(OC([H])([H])[H])C([H])=C([H])C(=C6[H])C2([H])[H])C([H])=C4[H])[N@@+]([O-])(C([H])([H])[H])C([H])([H])C5([H])[H])C(OC([H])([H])[H])=C([H])C3=C1[H] InChI=1S/C36H32N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-10,12,16-19,28H,11,13-15,20H2,1-3H3/t28-,38+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H32N2O7 |
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Average Mass | 604.6590 Da |
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Monoisotopic Mass | 604.22095 Da |
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IUPAC Name | (13R,14S)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3,8,10(39),16,18,21,23,25(36),27(35),28,30,32,37-tetradecaen-13-ium-13-olate |
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Traditional Name | (13R,14S)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(34),3,8,10(39),16,18,21,23,25(36),27(35),28,30,32,37-tetradecaen-13-ium-13-olate |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=NC2=C3C([H])=C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@]([H])(C([H])([H])C4=C([H])C([H])=C(OC6=C(OC([H])([H])[H])C([H])=C([H])C(=C6[H])C2([H])[H])C([H])=C4[H])[N@@+]([O-])(C([H])([H])[H])C([H])([H])C5([H])[H])C(OC([H])([H])[H])=C([H])C3=C1[H] |
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InChI Identifier | InChI=1S/C36H32N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-10,12,16-19,28H,11,13-15,20H2,1-3H3/t28-,38+/m0/s1 |
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InChI Key | IBCKZXBUVZLHNI-BYUPDSDESA-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, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Stephania epigaea | JEOL database | - Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Diarylethers |
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Alternative Parents | |
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Substituents | - Diaryl ether
- Isoquinoline
- Tetrahydroisoquinoline
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Trialkyl amine oxide
- Heteroaromatic compound
- Azacycle
- Trisubstituted n-oxide
- Oxacycle
- Acetal
- N-oxide
- Organoheterocyclic compound
- Organic nitrogen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic salt
- Organic cation
- 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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