Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:29:45 UTC |
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Updated at | 2022-04-28 14:29:45 UTC |
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NP-MRD ID | NP0069178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Hernandaline |
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Description | 10210-99-8 Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. (+)-Hernandaline is found in Cocculus pendulus , Hernandia nymphaefolia, Hernandia nymphaeifolia, Thalictrum delavayi, Thalictrum flavum, Thalictrum foetidum , Thalictrum glandulosissimum and Thalictrum havum. Based on a literature review very few articles have been published on 10210-99-8. |
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Structure | COC1=C(OC)C=C(C=O)C(OC2=C(OC)C=C3C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC)C3=C45)=C2)=C1 InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H31NO7 |
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Average Mass | 505.5670 Da |
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Monoisotopic Mass | 505.21005 Da |
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IUPAC Name | 4,5-dimethoxy-2-{[(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-5-yl]oxy}benzaldehyde |
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Traditional Name | 4,5-dimethoxy-2-{[(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-5-yl]oxy}benzaldehyde |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C(C=O)C(OC2=C(OC)C=C3C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC)C3=C45)=C2)=C1 |
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InChI Identifier | InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1 |
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InChI Key | HLUNBGMOGGEWFX-FQEVSTJZSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aporphines |
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Sub Class | Not Available |
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Direct Parent | Aporphines |
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Alternative Parents | |
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Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- Diaryl ether
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Dimethoxybenzene
- O-dimethoxybenzene
- Anisole
- Phenol ether
- Methoxybenzene
- Benzaldehyde
- Phenoxy compound
- Benzoyl
- Aralkylamine
- Aryl-aldehyde
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Ether
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Amine
- Hydrocarbon derivative
- 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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