Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 11:15:10 UTC |
---|
Updated at | 2022-04-28 11:15:10 UTC |
---|
NP-MRD ID | NP0067069 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-Enneaphylline |
---|
Description | 104420-84-0 Belongs to the class of organic compounds known as cularin alkaloids and derivatives. These are derivatives of benzylisoquinolines in which a phenolic oxygen is incorporated into a seven-membered ring. (+)-Enneaphylline is found in Ceratocapnos palaestinus, Corydalis claviculata, Sarcocapnos baetica, Sarcocapnos crassifolia and Sarcocapnos enneaphylla. Based on a literature review very few articles have been published on 104420-84-0. |
---|
Structure | COC1=CC=C2CCN(C)[C@H]3CC4=CC(O)=C(OC)C=C4OC1=C23 InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-15(22-2)19-18(11)13(20)8-12-9-14(21)17(23-3)10-16(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H21NO4 |
---|
Average Mass | 327.3800 Da |
---|
Monoisotopic Mass | 327.14706 Da |
---|
IUPAC Name | (10S)-5,17-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,14,16-hexaen-6-ol |
---|
Traditional Name | (10S)-5,17-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,14,16-hexaen-6-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C2CCN(C)[C@H]3CC4=CC(O)=C(OC)C=C4OC1=C23 |
---|
InChI Identifier | InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-15(22-2)19-18(11)13(20)8-12-9-14(21)17(23-3)10-16(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1 |
---|
InChI Key | AYHLVGRPZNWNGK-ZDUSSCGKSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 cularin alkaloids and derivatives. These are derivatives of benzylisoquinolines in which a phenolic oxygen is incorporated into a seven-membered ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Cularin alkaloids and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Cularin alkaloids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cularin or derivatives
- Dibenzoxepine
- Diaryl ether
- Tetrahydroisoquinoline
- Anisole
- Aralkylamine
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- 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 | |
---|