| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 07:42:10 UTC |
|---|
| Updated at | 2022-09-12 07:42:11 UTC |
|---|
| NP-MRD ID | NP0326282 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 2,18-dimethyl (1s,9r,16s,18r,21s)-4-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-2,18-dicarboxylate |
|---|
| Description | 2,18-Dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-2,18-dicarboxylate belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. Based on a literature review very few articles have been published on 2,18-dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-2,18-dicarboxylate. |
|---|
| Structure | COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5([C@H]24)C2=CC=CC(OC)=C2N(C(=O)OC)[C@@]15CC3 InChI=1S/C24H30N2O5/c1-29-17-7-4-6-15-18(17)26(21(28)31-3)24-10-9-22(14-16(24)19(27)30-2)8-5-12-25-13-11-23(15,24)20(22)25/h4,6-7,16,20H,5,8-14H2,1-3H3/t16-,20-,22-,23+,24-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| 2,18-Dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.1,.0,.0,.0,]henicosa-3(8),4,6-triene-2,18-dicarboxylic acid | Generator |
|
|---|
| Chemical Formula | C24H30N2O5 |
|---|
| Average Mass | 426.5130 Da |
|---|
| Monoisotopic Mass | 426.21547 Da |
|---|
| IUPAC Name | 2,18-dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-2,18-dicarboxylate |
|---|
| Traditional Name | 2,18-dimethyl (1S,9R,16S,18R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-2,18-dicarboxylate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5([C@H]24)C2=CC=CC(OC)=C2N(C(=O)OC)[C@@]15CC3 |
|---|
| InChI Identifier | InChI=1S/C24H30N2O5/c1-29-17-7-4-6-15-18(17)26(21(28)31-3)24-10-9-22(14-16(24)19(27)30-2)8-5-12-25-13-11-23(15,24)20(22)25/h4,6-7,16,20H,5,8-14H2,1-3H3/t16-,20-,22-,23+,24-/m0/s1 |
|---|
| InChI Key | SBFBQBJIFGCIHE-OUUQOIAYSA-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 | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Aspidofractine alkaloids |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Aspidofractine alkaloids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Aspidofractine skeleton
- Aspidosperma alkaloid
- Carbazole
- Indolecarboxylic acid derivative
- Indolecarboxylic acid
- Azaspirodecane
- Quinolidine
- Indolizidine
- Indole or derivatives
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Pyrrolidine
- Carbamic acid ester
- Methyl ester
- Tertiary amine
- Carbonic acid derivative
- Carboxylic acid ester
- Amino acid or derivatives
- Tertiary aliphatic amine
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Amine
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen 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 | |
|---|