Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 06:59:21 UTC |
---|
Updated at | 2022-09-12 06:59:21 UTC |
---|
NP-MRD ID | NP0325884 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (10s,13s,17r)-5-hydroxy-6-isopropyl-13-methyl-11-oxatetracyclo[8.6.1.0³,⁸.0¹³,¹⁷]heptadeca-1(16),2,5,8-tetraene-4,7,12-trione |
---|
Description | (10s,13s,17r)-5-hydroxy-6-isopropyl-13-methyl-11-oxatetracyclo[8.6.1.0³,⁸.0¹³,¹⁷]heptadeca-1(16),2,5,8-tetraene-4,7,12-trione is found in Salvia ballotiflora and Salvia candicans. |
---|
Structure | CC(C)C1=C(O)C(=O)C2=CC3=CCC[C@@]4(C)[C@@H]3[C@@H](OC4=O)C=C2C1=O InChI=1S/C20H20O5/c1-9(2)14-16(21)12-8-13-15-10(7-11(12)17(22)18(14)23)5-4-6-20(15,3)19(24)25-13/h5,7-9,13,15,23H,4,6H2,1-3H3/t13-,15-,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H20O5 |
---|
Average Mass | 340.3750 Da |
---|
Monoisotopic Mass | 340.13107 Da |
---|
IUPAC Name | (10S,13S,17R)-5-hydroxy-13-methyl-6-(propan-2-yl)-11-oxatetracyclo[8.6.1.0^{3,8}.0^{13,17}]heptadeca-1(16),2,5,8-tetraene-4,7,12-trione |
---|
Traditional Name | (10S,13S,17R)-5-hydroxy-6-isopropyl-13-methyl-11-oxatetracyclo[8.6.1.0^{3,8}.0^{13,17}]heptadeca-1(16),2,5,8-tetraene-4,7,12-trione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C1=C(O)C(=O)C2=CC3=CCC[C@@]4(C)[C@@H]3[C@@H](OC4=O)C=C2C1=O |
---|
InChI Identifier | InChI=1S/C20H20O5/c1-9(2)14-16(21)12-8-13-15-10(7-11(12)17(22)18(14)23)5-4-6-20(15,3)19(24)25-13/h5,7-9,13,15,23H,4,6H2,1-3H3/t13-,15-,20-/m0/s1 |
---|
InChI Key | MRFHAFKKJKWCOY-KPHUOKFYSA-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 |
---|
Classification | Not classified |
---|
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 | |
---|