Record Information |
---|
Version | 2.0 |
---|
Created at | 2023-02-18 00:02:50 UTC |
---|
Updated at | 2024-09-03 04:16:00 UTC |
---|
NP-MRD ID | NP0331517 |
---|
Natural Product DOI | https://doi.org/10.57994/0487 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Crotokilwaepoxide D |
---|
Description | Not Available |
---|
Structure | [H][C@]12CC[C@]3(CO3)[C@]3([H])[C@@]([H])(C1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1[C@@]12C[C@@H](C)[C@@H](OC(C)=O)[C@@]31O2 InChI=1S/C22H26O7/c1-9-7-21-18-19(4,28-18)14-13-10(2)17(24)27-12(13)5-6-20(8-25-20)15(14)22(21,29-21)16(9)26-11(3)23/h9,12,14-16,18H,5-8H2,1-4H3/t9-,12+,14-,15+,16-,18+,19+,20+,21+,22+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H26O7 |
---|
Average Mass | 402.4430 Da |
---|
Monoisotopic Mass | 402.16785 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12CC[C@]3(CO3)[C@]3([H])[C@@]([H])(C1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1[C@@]12C[C@@H](C)[C@@H](OC(C)=O)[C@@]31O2 |
---|
InChI Identifier | InChI=1S/C22H26O7/c1-9-7-21-18-19(4,28-18)14-13-10(2)17(24)27-12(13)5-6-20(8-25-20)15(14)22(21,29-21)16(9)26-11(3)23/h9,12,14-16,18H,5-8H2,1-4H3/t9-,12+,14-,15+,16-,18+,19+,20+,21+,22+/m1/s1 |
---|
InChI Key | UORZKWLRBDPPDZ-HLXNSTBUSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | mate.erdelyi@kemi.uu.se | Not Available | Not Available | 2023-02-18 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
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 | |
---|