| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-21 00:22:22 UTC |
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| Updated at | 2021-06-30 00:18:05 UTC |
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| NP-MRD ID | NP0042794 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-2'-norcocsuline |
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| Provided By | JEOL Database |
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| Description | (+)-2'-Norcocsuline 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. (+)-2'-norcocsuline is found in Albertisia papuana, Anisocycla grandidieri and Pachygone dasycarpa Kurz. (+)-2'-norcocsuline was first documented in 2013 (PMID: 23754698). Based on a literature review very few articles have been published on (+)-2'-norcocsuline. |
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| Structure | [H]OC1=C2OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@]3([H])N([H])C([H])([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C5OC6=C(OC5=C34)C([H])=C3C(=C6[H])C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]3([H])C([H])([H])C(C([H])=C1[H])=C2[H] InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H32N2O5 |
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| Average Mass | 548.6390 Da |
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| Monoisotopic Mass | 548.23112 Da |
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| IUPAC Name | (8S,21S)-27-methoxy-7-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),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol |
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| Traditional Name | (8S,21S)-27-methoxy-7-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),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol |
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| CAS Registry Number | Not Available |
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| SMILES | [H]OC1=C2OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@]3([H])N([H])C([H])([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C5OC6=C(OC5=C34)C([H])=C3C(=C6[H])C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]3([H])C([H])([H])C(C([H])=C1[H])=C2[H] |
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| InChI Identifier | InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 |
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| InChI Key | AVICOTFUCGWABJ-UIOOFZCWSA-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
- Tetrahydroisoquinoline
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Secondary amine
- Oxacycle
- Ether
- Secondary aliphatic amine
- Organoheterocyclic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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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