Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:25:55 UTC |
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Updated at | 2022-09-07 21:25:56 UTC |
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NP-MRD ID | NP0256557 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2r)-2-hydroxy-2-[(1r,9r,12s,19s)-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-12-yl]acetate |
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Description | Methyl (2R)-2-hydroxy-2-[(1R,9R,12S,19S)-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2(7),3,5-trien-12-yl]acetate belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. methyl (2r)-2-hydroxy-2-[(1r,9r,12s,19s)-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-12-yl]acetate is found in Aspidosperma cylindrocarpon. Based on a literature review very few articles have been published on methyl (2R)-2-hydroxy-2-[(1R,9R,12S,19S)-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2(7),3,5-trien-12-yl]acetate. |
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Structure | COC(=O)[C@H](O)[C@@]12CCCN3CC[C@@]4([C@@H](CC1)NC1=C(OC)C=CC=C41)[C@@H]23 InChI=1S/C21H28N2O4/c1-26-14-6-3-5-13-16(14)22-15-7-9-20(17(24)18(25)27-2)8-4-11-23-12-10-21(13,15)19(20)23/h3,5-6,15,17,19,22,24H,4,7-12H2,1-2H3/t15-,17+,19-,20-,21-/m1/s1 |
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Synonyms | Value | Source |
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Methyl (2R)-2-hydroxy-2-[(1R,9R,12S,19S)-6-methoxy-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(7),3,5-trien-12-yl]acetic acid | Generator |
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Chemical Formula | C21H28N2O4 |
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Average Mass | 372.4650 Da |
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Monoisotopic Mass | 372.20491 Da |
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IUPAC Name | methyl (2R)-2-hydroxy-2-[(1R,9R,12S,19S)-6-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6-trien-12-yl]acetate |
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Traditional Name | (R)-(methyl hydroxy[(1R,9R,12S,19S)-6-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6-trien-12-yl]acetate) |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H](O)[C@@]12CCCN3CC[C@@]4([C@@H](CC1)NC1=C(OC)C=CC=C41)[C@@H]23 |
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InChI Identifier | InChI=1S/C21H28N2O4/c1-26-14-6-3-5-13-16(14)22-15-7-9-20(17(24)18(25)27-2)8-4-11-23-12-10-21(13,15)19(20)23/h3,5-6,15,17,19,22,24H,4,7-12H2,1-2H3/t15-,17+,19-,20-,21-/m1/s1 |
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InChI Key | OEEYHOBBEQVNDQ-YUCXSWCWSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aspidospermatan-type alkaloids |
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Sub Class | Not Available |
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Direct Parent | Aspidospermatan-type alkaloids |
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Alternative Parents | |
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Substituents | - Aspidosperma alkaloid
- Plumeran-type alkaloid
- Carbazole
- Quinolidine
- Indole or derivatives
- Dihydroindole
- Indolizidine
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Secondary aliphatic/aromatic amine
- Piperidine
- Benzenoid
- N-alkylpyrrolidine
- Methyl ester
- Pyrrolidine
- 1,3-aminoalcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary amine
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Ether
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Alcohol
- 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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