Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 14:10:52 UTC |
---|
Updated at | 2022-09-09 14:10:52 UTC |
---|
NP-MRD ID | NP0285840 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3,7'-dimethoxy-9h,9'h,10h,10'h-[1,3'-biphenanthrene]-2',4,5',7-tetrol |
---|
Description | 3,7'-Dimethoxy-9H,9'H,10H,10'H-[1,3'-biphenanthrene]-2',4,5',7-tetrol belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. 3,7'-dimethoxy-9h,9'h,10h,10'h-[1,3'-biphenanthrene]-2',4,5',7-tetrol is found in Pholidota chinensis. 3,7'-Dimethoxy-9H,9'H,10H,10'H-[1,3'-biphenanthrene]-2',4,5',7-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC(O)=C2C(CCC3=CC(O)=C(C=C23)C2=CC(OC)=C(O)C3=C2CCC2=CC(O)=CC=C32)=C1 InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-25(32)24(13-22(16)28(17)26(33)12-19)23-14-27(36-2)30(34)29-20-8-6-18(31)9-15(20)5-7-21(23)29/h6,8-14,31-34H,3-5,7H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H26O6 |
---|
Average Mass | 482.5320 Da |
---|
Monoisotopic Mass | 482.17294 Da |
---|
IUPAC Name | 3-(4,7-dihydroxy-3-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
---|
Traditional Name | 3-(4,7-dihydroxy-3-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(O)=C2C(CCC3=CC(O)=C(C=C23)C2=CC(OC)=C(O)C3=C2CCC2=CC(O)=CC=C32)=C1 |
---|
InChI Identifier | InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-25(32)24(13-22(16)28(17)26(33)12-19)23-14-27(36-2)30(34)29-20-8-6-18(31)9-15(20)5-7-21(23)29/h6,8-14,31-34H,3-5,7H2,1-2H3 |
---|
InChI Key | XITUNTCOJKRFDR-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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenanthrenes and derivatives |
---|
Sub Class | Hydrophenanthrenes |
---|
Direct Parent | Hydrophenanthrenes |
---|
Alternative Parents | |
---|
Substituents | - Hydrophenanthrene
- 1-naphthol
- Naphthalene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|