Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 06:06:49 UTC |
---|
Updated at | 2022-09-06 06:06:49 UTC |
---|
NP-MRD ID | NP0226922 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1h,3h,3ah,4h,9h,9ah-naphtho[2,3-c]furan-5,6-diol |
---|
Description | 4-(4-Hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-5,6-diol belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 4-(4-Hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-5,6-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC2=C(C(C3COCC3C2)C2=CC(OC)=C(O)C(OC)=C2)C(O)=C1O InChI=1S/C21H24O7/c1-25-14-6-11(7-15(26-2)19(14)22)17-13-9-28-8-12(13)4-10-5-16(27-3)20(23)21(24)18(10)17/h5-7,12-13,17,22-24H,4,8-9H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H24O7 |
---|
Average Mass | 388.4160 Da |
---|
Monoisotopic Mass | 388.15220 Da |
---|
IUPAC Name | 4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-5,6-diol |
---|
Traditional Name | 4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-5,6-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC2=C(C(C3COCC3C2)C2=CC(OC)=C(O)C(OC)=C2)C(O)=C1O |
---|
InChI Identifier | InChI=1S/C21H24O7/c1-25-14-6-11(7-15(26-2)19(14)22)17-13-9-28-8-12(13)4-10-5-16(27-3)20(23)21(24)18(10)17/h5-7,12-13,17,22-24H,4,8-9H2,1-3H3 |
---|
InChI Key | MBBZRCCRPPDOEH-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lignans, neolignans and related compounds |
---|
Class | Aryltetralin lignans |
---|
Sub Class | Not Available |
---|
Direct Parent | Aryltetralin lignans |
---|
Alternative Parents | |
---|
Substituents | - 1-aryltetralin lignan
- Naphthofuran
- Methoxyphenol
- Tetralin
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- 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 | |
---|