Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:57:00 UTC |
---|
Updated at | 2021-06-30 00:19:20 UTC |
---|
NP-MRD ID | NP0043583 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | casuarinine J |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | (1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-9-ol belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. casuarinine J is found in Lycopodiastrum casuarinoides. It was first documented in 2013 (Tang, Y., et al.). Based on a literature review very few articles have been published on (1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5-trien-9-ol. |
---|
Structure | [H]O[C@]12C([H])([H])C3=C(C([H])=C([H])C([H])=N3)[C@@]3(N([H])C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H] InChI=1S/C16H22N2O/c1-11-8-15(19)10-13-12(4-2-6-17-13)16(9-11)14(15)5-3-7-18-16/h2,4,6,11,14,18-19H,3,5,7-10H2,1H3/t11-,14-,15-,16+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H22N2O |
---|
Average Mass | 258.3650 Da |
---|
Monoisotopic Mass | 258.17321 Da |
---|
IUPAC Name | (1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-9-ol |
---|
Traditional Name | (1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-9-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]O[C@]12C([H])([H])C3=C(C([H])=C([H])C([H])=N3)[C@@]3(N([H])C([H])([H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H] |
---|
InChI Identifier | InChI=1S/C16H22N2O/c1-11-8-15(19)10-13-12(4-2-6-17-13)16(9-11)14(15)5-3-7-18-16/h2,4,6,11,14,18-19H,3,5,7-10H2,1H3/t11-,14-,15-,16+/m1/s1 |
---|
InChI Key | GECISULJQGLVOL-MPESAESLSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Phenanthrolines |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenanthrolines |
---|
Alternative Parents | |
---|
Substituents | - 1,7-phenanthroline
- Quinolidine
- Aralkylamine
- Piperidine
- Pyridine
- Cyclic alcohol
- Heteroaromatic compound
- Tertiary alcohol
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- 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 | |
---|