| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:22:22 UTC |
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| Updated at | 2022-09-08 05:22:22 UTC |
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| NP-MRD ID | NP0262527 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl (1'r,2r,3r,9'r,10's,12'r,18's)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadecane]-2',4',6'-triene-18'-carboxylate |
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| Description | Methyl (1'R,2R,3R,9'R,10'S,12'R,18'S)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadecane]-2',4',6'-triene-18'-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. methyl (1'r,2r,3r,9'r,10's,12'r,18's)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadecane]-2',4',6'-triene-18'-carboxylate is found in Rauvolfia salicifolia. Based on a literature review very few articles have been published on methyl (1'R,2R,3R,9'R,10'S,12'R,18'S)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadecane]-2',4',6'-triene-18'-carboxylate. |
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| Structure | COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@@]14CCN3C[C@]21O[C@@H]1C InChI=1S/C21H26N2O3/c1-12-21(26-12)11-23-9-8-20-13-6-4-5-7-15(13)22(2)18(20)16(23)10-14(21)17(20)19(24)25-3/h4-7,12,14,16-18H,8-11H2,1-3H3/t12-,14-,16+,17-,18+,20+,21-/m1/s1 |
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| Synonyms | | Value | Source |
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| Methyl (1'r,2R,3R,9'r,10's,12'r,18's)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0,.0,.0,]octadecane]-2',4',6'-triene-18'-carboxylic acid | Generator |
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| Chemical Formula | C21H26N2O3 |
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| Average Mass | 354.4500 Da |
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| Monoisotopic Mass | 354.19434 Da |
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| IUPAC Name | methyl (1'R,2R,3R,9'R,10'S,12'R,18'S)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadecane]-2',4',6'-triene-18'-carboxylate |
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| Traditional Name | methyl (1'R,2R,3R,9'R,10'S,12'R,18'S)-3,8'-dimethyl-8',15'-diazaspiro[oxirane-2,13'-pentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadecane]-2',4',6'-triene-18'-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@@]14CCN3C[C@]21O[C@@H]1C |
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| InChI Identifier | InChI=1S/C21H26N2O3/c1-12-21(26-12)11-23-9-8-20-13-6-4-5-7-15(13)22(2)18(20)16(23)10-14(21)17(20)19(24)25-3/h4-7,12,14,16-18H,8-11H2,1-3H3/t12-,14-,16+,17-,18+,20+,21-/m1/s1 |
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| InChI Key | ZMWRHHLIXAPLDQ-MWEZALGPSA-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Pyridoindoles |
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| Direct Parent | Beta carbolines |
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| Alternative Parents | |
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| Substituents | - Beta-carboline
- Carbazole
- Quinolizidine
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aralkylamine
- Piperidine
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organopnictogen 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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