Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 17:39:25 UTC |
---|
Updated at | 2021-06-29 23:50:36 UTC |
---|
NP-MRD ID | NP0025568 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Debenzoyl-7-deoxo-1alpha,7alpha-dihydroxytashironin |
---|
Provided By | JEOL Database |
---|
Description | Debenzoyl-7-deoxo-1alpha,7alpha-dihydroxytashironin is found in Illicium floridanum. It was first documented in 2001 (Schmidt, T. J., et al.). |
---|
Structure | [H]O[C@]1([H])C([H])([H])[C@]23[C@@]([H])(O[H])[C@@]4(O[H])OC([H])([H])[C@@](C([H])([H])[H])([C@@]2(O[H])C([H])([H])C([H])([H])[C@@]3(O[H])C([H])([H])[H])[C@@]14C([H])([H])[H] InChI=1S/C15H24O6/c1-10-7-21-15(20)9(17)13(6-8(16)12(10,15)3)11(2,18)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14+,15-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H24O6 |
---|
Average Mass | 300.3510 Da |
---|
Monoisotopic Mass | 300.15729 Da |
---|
IUPAC Name | (1R,2S,5S,6S,9S,10S,11R,13R)-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.0^{1,5}.0^{6,10}]tridecane-2,5,9,11,13-pentol |
---|
Traditional Name | (1R,2S,5S,6S,9S,10S,11R,13R)-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.0^{1,5}.0^{6,10}]tridecane-2,5,9,11,13-pentol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]O[C@]1([H])C([H])([H])[C@]23[C@@]([H])(O[H])[C@@]4(O[H])OC([H])([H])[C@@](C([H])([H])[H])([C@@]2(O[H])C([H])([H])C([H])([H])[C@@]3(O[H])C([H])([H])[H])[C@@]14C([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C15H24O6/c1-10-7-21-15(20)9(17)13(6-8(16)12(10,15)3)11(2,18)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14+,15-/m1/s1 |
---|
InChI Key | HOTBBVIZPPBFNR-AFJJVBLESA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3 + 20% CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Illicium floridanum | JEOL database | - Schmidt, T. J., et al, J. Nat. prod. 64, 411 (2001)
|
|
---|
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 | |
---|