Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:22:16 UTC |
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Updated at | 2021-06-30 00:18:05 UTC |
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NP-MRD ID | NP0042793 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-1,2-dehydrotelobine |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | (+)-1,2-Dehydrotelobine 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. (+)-1,2-dehydrotelobine is found in Albertisia papuana, Anisocycla cymosa Troupin, Anisocycla grandidieri, Anisocycla jollyana (Pierre) Diels, Daphnandra apatela, Pachygone loyaltiensis Diels, Stephania erecta and Stephania erecta Craib.. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (+)-1,2-dehydrotelobine (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C1=NC([H])([H])C([H])([H])C3=C([H])C4=C(OC5=C(O4)C(OC([H])([H])[H])=C([H])C4=C5[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C2([H])[H])C([H])=C13 InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H32N2O5 |
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Average Mass | 560.6500 Da |
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Monoisotopic Mass | 560.23112 Da |
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IUPAC Name | (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene |
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Traditional Name | (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C1=NC([H])([H])C([H])([H])C3=C([H])C4=C(OC5=C(O4)C(OC([H])([H])[H])=C([H])C4=C5[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])C2([H])[H])C([H])=C13 |
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InChI Identifier | InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 |
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InChI Key | KRRIBHWRCGOGAF-MHZLTWQESA-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, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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 | |
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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
- Dibenzo-p-dioxin
- Diaryl ether
- Dihydroisoquinoline
- Tetrahydroisoquinoline
- Anisole
- Phenol ether
- Aralkylamine
- Alkyl aryl ether
- Benzenoid
- Tertiary aliphatic amine
- Ketimine
- Tertiary amine
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Azacycle
- Oxacycle
- Hydrocarbon derivative
- Imine
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen 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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