Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-04-19 23:45:25 UTC |
---|
Updated at | 2024-04-28 18:20:10 UTC |
---|
NP-MRD ID | NP0332769 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 21-nor-4-ene-chaxine A |
---|
Description | Not Available |
---|
Structure | [H][C@@]1(CC[C@@]2([H])C3=CC(=O)OC3=CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)16-8-9-17-15-12-19(21)22-18(15)10-11-20(16,17)4/h10,12-14,16-17H,5-9,11H2,1-4H3/t14-,16-,17+,20-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H30O2 |
---|
Average Mass | 302.4580 Da |
---|
Monoisotopic Mass | 302.22458 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]1(CC[C@@]2([H])C3=CC(=O)OC3=CC[C@]12C)[C@H](C)CCCC(C)C |
---|
InChI Identifier | InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)16-8-9-17-15-12-19(21)22-18(15)10-11-20(16,17)4/h10,12-14,16-17H,5-9,11H2,1-4H3/t14-,16-,17+,20-/m1/s1 |
---|
InChI Key | AUKVBHBQATUCDB-DFYYWFRZSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.771622357 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.17360102 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600.17360102, CDCl3, simulated) | Simmswli | School of Medicine Shanghai University | Song-Wei Li | 2024-04-19 | View Spectrum |
| 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 | |
---|