| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:03:50 UTC |
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| Updated at | 2022-09-12 15:03:50 UTC |
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| NP-MRD ID | NP0330061 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,11s,18s,20r,21r,22r)-10-[(2s,3r,12bs)-3-ethyl-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene |
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| Description | (1R,11S,18S,20R,21R,22R)-10-[(2S,4S,5R)-5-ethyl-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]Tetracosa-2,4,6,9,14-pentaene belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (1r,11s,18s,20r,21r,22r)-10-[(2s,3r,12bs)-3-ethyl-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene is found in Strychnos potatorum. Based on a literature review very few articles have been published on (1R,11S,18S,20R,21R,22R)-10-[(2S,4S,5R)-5-ethyl-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]Tetracosa-2,4,6,9,14-pentaene. |
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| Structure | CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1=CN2[C@@H]3[C@H]4[C@H]5C[C@@H]6N(CC[C@]36C3=CC=CC=C23)CC5=CCO[C@H]14 InChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C38H42N4O |
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| Average Mass | 570.7810 Da |
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| Monoisotopic Mass | 570.33586 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1=CN2[C@@H]3[C@H]4[C@H]5C[C@@H]6N(CC[C@]36C3=CC=CC=C23)CC5=CCO[C@H]14 |
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| InChI Identifier | InChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1 |
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| InChI Key | UQQBZCDWWWIDMS-JBICJCQHSA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Strychnos alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Strychnos alkaloids |
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| Alternative Parents | |
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| Substituents | - Strychnan skeleton
- Akuammicine-skeleton
- Stemmadenine-skeleton
- Beta-carboline
- Carbazole
- Pyridoindole
- Quinolizine
- 3-alkylindole
- Indole
- Indole or derivatives
- Indolizidine
- Tertiary aliphatic/aromatic amine
- Aralkylamine
- Tetrahydropyridine
- N-alkylpyrrolidine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Pyrrole
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Dialkyl ether
- Enamine
- Ether
- Allylamine
- Amine
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- 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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