Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-01-09 12:23:52 UTC |
---|
Updated at | 2024-09-03 04:18:53 UTC |
---|
NP-MRD ID | NP0332350 |
---|
DOI | https://doi.org/10.57994/1552 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | compound 5 in CDCl3 |
---|
Description | Not Available |
---|
Structure | [H][C@@]12OC(=O)C(C)([C@@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23-,24+,26+,27-,28?/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H38O5 |
---|
Average Mass | 454.6070 Da |
---|
Monoisotopic Mass | 454.27192 Da |
---|
IUPAC Name | (1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one |
---|
Traditional Name | (1R,5S,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12OC(=O)C(C)([C@@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C |
---|
InChI Identifier | InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23-,24+,26+,27-,28?/m0/s1 |
---|
InChI Key | ZYKLPRUPLDQMRJ-PKMLVBQLSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 400.133121014, CDCl3, simulated) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | 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 | |
---|