| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-02 04:07:49 UTC |
|---|
| Updated at | 2022-09-02 04:07:49 UTC |
|---|
| NP-MRD ID | NP0148383 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 8,11-dimethoxy-1h,2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-12-one |
|---|
| Description | 4,16-Dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2(7),3,5,13-tetraen-15-one belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. 8,11-dimethoxy-1h,2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-12-one is found in Cocculus laurifolius. 4,16-Dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2(7),3,5,13-tetraen-15-one is a very strong basic compound (based on its pKa). |
|---|
| Structure | COC1CC23N(CCC2=CC1=O)CCC1=CC=C(OC)C=C31 InChI=1S/C18H21NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,17H,5-8,11H2,1-2H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C18H21NO3 |
|---|
| Average Mass | 299.3700 Da |
|---|
| Monoisotopic Mass | 299.15214 Da |
|---|
| IUPAC Name | 4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,13-tetraen-15-one |
|---|
| Traditional Name | 4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,13-tetraen-15-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1CC23N(CCC2=CC1=O)CCC1=CC=C(OC)C=C31 |
|---|
| InChI Identifier | InChI=1S/C18H21NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,17H,5-8,11H2,1-2H3 |
|---|
| InChI Key | VSPODGKBSUJROR-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Erythrina alkaloids |
|---|
| Sub Class | Erythrinanes |
|---|
| Direct Parent | Erythrinanes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Erythrinane skeleton
- Tetrahydroisoquinoline
- Indole or derivatives
- Anisole
- Alkyl aryl ether
- Cyclohexenone
- Aralkylamine
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Ketone
- Tertiary amine
- Cyclic ketone
- Tertiary aliphatic amine
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|