| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-04 09:25:18 UTC |
|---|
| Updated at | 2022-09-04 09:25:18 UTC |
|---|
| NP-MRD ID | NP0192258 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1r)-5-hydroxy-1,6,6-trimethyl-1h,2h,7h,8h,9h-phenanthro[1,2-b]furan-10,11-dione |
|---|
| Description | (14R)-8-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1,7,9,11(15)-tetraene-16,17-dione belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. (1r)-5-hydroxy-1,6,6-trimethyl-1h,2h,7h,8h,9h-phenanthro[1,2-b]furan-10,11-dione is found in Salvia miltiorrhiza. Based on a literature review very few articles have been published on (14R)-8-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1,7,9,11(15)-tetraene-16,17-dione. |
|---|
| Structure | C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=C(O)C2=C1CCCC2(C)C InChI=1S/C19H20O4/c1-9-8-23-18-11-7-12(20)15-10(5-4-6-19(15,2)3)14(11)17(22)16(21)13(9)18/h7,9,20H,4-6,8H2,1-3H3/t9-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C19H20O4 |
|---|
| Average Mass | 312.3650 Da |
|---|
| Monoisotopic Mass | 312.13616 Da |
|---|
| IUPAC Name | (14R)-8-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15)-tetraene-16,17-dione |
|---|
| Traditional Name | (14R)-8-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15)-tetraene-16,17-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=C(O)C2=C1CCCC2(C)C |
|---|
| InChI Identifier | InChI=1S/C19H20O4/c1-9-8-23-18-11-7-12(20)15-10(5-4-6-19(15,2)3)14(11)17(22)16(21)13(9)18/h7,9,20H,4-6,8H2,1-3H3/t9-/m0/s1 |
|---|
| InChI Key | GOHTUFYOOORZGT-VIFPVBQESA-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 tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Diterpenoids |
|---|
| Direct Parent | Tanshinones, isotanshinones, and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tanshinone skeleton
- 6-hydroxysteroid
- Hydroxysteroid
- 11-oxosteroid
- 12-oxosteroid
- Oxosteroid
- 15-oxasteroid
- Delta-5-steroid
- Delta-7-steroid
- Steroid
- Phenanthrol
- Phenanthrene
- Naphthofuran
- Naphthoquinone
- 2-naphthol
- Naphthalene
- Tetralin
- Quinone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous ester
- Dihydrofuran
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 | |
|---|