Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 04:37:21 UTC |
---|
Updated at | 2022-09-12 04:37:21 UTC |
---|
NP-MRD ID | NP0324500 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6-triene-10-carboxylate |
---|
Description | Methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]Henicosa-2(7),3,5-triene-10-carboxylate 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 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6-triene-10-carboxylate is found in Kopsia fruticosa. Methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]Henicosa-2(7),3,5-triene-10-carboxylate is a very strong basic compound (based on its pKa). |
---|
Structure | COC(=O)C12CCC3(C1)C1N(CCC11C4=CC=CC(OC)=C4NC21O)CCC3O InChI=1S/C22H28N2O5/c1-28-14-5-3-4-13-16(14)23-22(27)20(18(26)29-2)8-7-19(12-20)15(25)6-10-24-11-9-21(13,22)17(19)24/h3-5,15,17,23,25,27H,6-12H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1,.0,.0,.0,]henicosa-2(7),3,5-triene-10-carboxylic acid | Generator | Methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2(7),3,5-triene-10-carboxylic acid | Generator |
|
---|
Chemical Formula | C22H28N2O5 |
---|
Average Mass | 400.4750 Da |
---|
Monoisotopic Mass | 400.19982 Da |
---|
IUPAC Name | methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6-triene-10-carboxylate |
---|
Traditional Name | methyl 9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6-triene-10-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C12CCC3(C1)C1N(CCC11C4=CC=CC(OC)=C4NC21O)CCC3O |
---|
InChI Identifier | InChI=1S/C22H28N2O5/c1-28-14-5-3-4-13-16(14)23-22(27)20(18(26)29-2)8-7-19(12-20)15(25)6-10-24-11-9-21(13,22)17(19)24/h3-5,15,17,23,25,27H,6-12H2,1-2H3 |
---|
InChI Key | YMCNNJZCEKSTAM-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 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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Aspidospermatan-type alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Aspidospermatan-type alkaloids |
---|
Alternative Parents | |
---|
Substituents | - Aspidosperma alkaloid
- Carbazole
- Azaspirodecane
- Quinolidine
- Indolizidine
- Indole or derivatives
- Dihydroindole
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Secondary aliphatic/aromatic amine
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Cyclic alcohol
- Methyl ester
- Pyrrolidine
- Carboxylic acid ester
- Amino acid or derivatives
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Ether
- Azacycle
- Alkanolamine
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen 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 | |
---|