| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 14:04:47 UTC |
|---|
| Updated at | 2022-09-12 14:04:47 UTC |
|---|
| NP-MRD ID | NP0329567 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (9s,9'r)-2,4,4',5,5'-pentahydroxy-2'-methoxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione |
|---|
| Description | (10Alpha,10'beta)-1,1',6,8,8'-Pentahydroxy-3,3'-dimethyl-6'-methoxy-10,10'-bianthracene-9,9'(10H,10'H)-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on (10alpha,10'beta)-1,1',6,8,8'-Pentahydroxy-3,3'-dimethyl-6'-methoxy-10,10'-bianthracene-9,9'(10H,10'H)-dione. |
|---|
| Structure | COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@@H]([C@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(O)C=C34)C2=C1 InChI=1S/C31H24O8/c1-12-4-16-24(18-8-14(32)9-22(35)28(18)30(37)26(16)20(33)6-12)25-17-5-13(2)7-21(34)27(17)31(38)29-19(25)10-15(39-3)11-23(29)36/h4-11,24-25,32-36H,1-3H3/t24-,25+/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (10a,10'b)-1,1',6,8,8'-Pentahydroxy-3,3'-dimethyl-6'-methoxy-10,10'-bianthracene-9,9'(10H,10'H)-dione | Generator | | (10Α,10'β)-1,1',6,8,8'-pentahydroxy-3,3'-dimethyl-6'-methoxy-10,10'-bianthracene-9,9'(10H,10'H)-dione | Generator |
|
|---|
| Chemical Formula | C31H24O8 |
|---|
| Average Mass | 524.5250 Da |
|---|
| Monoisotopic Mass | 524.14712 Da |
|---|
| IUPAC Name | (9S,9'R)-2,4,4',5,5'-pentahydroxy-2'-methoxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione |
|---|
| Traditional Name | (9S,9'R)-2,4,4',5,5'-pentahydroxy-2'-methoxy-7,7'-dimethyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@@H]([C@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(O)C=C34)C2=C1 |
|---|
| InChI Identifier | InChI=1S/C31H24O8/c1-12-4-16-24(18-8-14(32)9-22(35)28(18)30(37)26(16)20(33)6-12)25-17-5-13(2)7-21(34)27(17)31(38)29-19(25)10-15(39-3)11-23(29)36/h4-11,24-25,32-36H,1-3H3/t24-,25+/m0/s1 |
|---|
| InChI Key | LWKILGBKGWRERU-LOSJGSFVSA-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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Anthracenes |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Anthracenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Anthracene
- Anisole
- Aryl ketone
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Vinylogous acid
- Ketone
- Ether
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | |
|---|