Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 15:50:28 UTC |
---|
Updated at | 2022-09-12 15:50:28 UTC |
---|
NP-MRD ID | NP0330463 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 11-hydroxy-12-methoxy-7,7,10a-trimethyl-5h,6h,6ah,9h,10h-naphtho[1,2-h]isochromene-4,8-dione |
---|
Description | 9-Hydroxy-8-methoxy-11,15,15-trimethyl-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1,5,7,9-tetraene-3,14-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 11-hydroxy-12-methoxy-7,7,10a-trimethyl-5h,6h,6ah,9h,10h-naphtho[1,2-h]isochromene-4,8-dione is found in Swartzia arborescens. 9-Hydroxy-8-methoxy-11,15,15-trimethyl-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1,5,7,9-tetraene-3,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=C(O)C2=C(CCC3C(C)(C)C(=O)CCC23C)C2=C1C=COC2=O InChI=1S/C21H24O5/c1-20(2)13-6-5-11-15-12(8-10-26-19(15)24)18(25-4)17(23)16(11)21(13,3)9-7-14(20)22/h8,10,13,23H,5-7,9H2,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H24O5 |
---|
Average Mass | 356.4180 Da |
---|
Monoisotopic Mass | 356.16237 Da |
---|
IUPAC Name | 9-hydroxy-8-methoxy-11,15,15-trimethyl-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),5,8-tetraene-3,14-dione |
---|
Traditional Name | 9-hydroxy-8-methoxy-11,15,15-trimethyl-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),5,8-tetraene-3,14-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(O)C2=C(CCC3C(C)(C)C(=O)CCC23C)C2=C1C=COC2=O |
---|
InChI Identifier | InChI=1S/C21H24O5/c1-20(2)13-6-5-11-15-12(8-10-26-19(15)24)18(25-4)17(23)16(11)21(13,3)9-7-14(20)22/h8,10,13,23H,5-7,9H2,1-4H3 |
---|
InChI Key | DZAIPEFYJZKDHX-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthopyrans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthopyrans |
---|
Alternative Parents | |
---|
Substituents | - Naphthopyran
- Phenanthrene
- Isocoumarin
- Benzopyran
- Naphthalene
- Tetralin
- 2-benzopyran
- Anisole
- Phenol ether
- Pyranone
- Phenol
- Alkyl aryl ether
- Pyran
- Benzenoid
- Heteroaromatic compound
- Cyclic ketone
- Ketone
- Lactone
- Oxacycle
- Ether
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
---|