Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-05-11 06:33:31 UTC |
---|
Updated at | 2024-09-03 04:21:16 UTC |
---|
NP-MRD ID | NP0333133 |
---|
Natural Product DOI | https://doi.org/10.57994/2433 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Sinulatone A |
---|
Description | Sinulatone A was first documented in 2023 (PMID: 36828101). |
---|
Structure | CC(=O)\C=C\[C@@H]1CC(=O)C2=C(C1)C[C@@H](CC(=O)C2)C(C)=C InChI=1S/C18H22O3/c1-11(2)14-8-15-6-13(5-4-12(3)19)7-18(21)17(15)10-16(20)9-14/h4-5,13-14H,1,6-10H2,2-3H3/b5-4+/t13-,14-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H22O3 |
---|
Average Mass | 286.3710 Da |
---|
Monoisotopic Mass | 286.15689 Da |
---|
IUPAC Name | (3S,6S)-3-[(1E)-3-oxobut-1-en-1-yl]-6-(prop-1-en-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-1,8-dione |
---|
Traditional Name | (3S,6S)-3-[(1E)-3-oxobut-1-en-1-yl]-6-(prop-1-en-2-yl)-3,4,5,6,7,9-hexahydro-2H-benzo[7]annulene-1,8-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)\C=C\[C@@H]1CC(=O)C2=C(C1)C[C@@H](CC(=O)C2)C(C)=C |
---|
InChI Identifier | InChI=1S/C18H22O3/c1-11(2)14-8-15-6-13(5-4-12(3)19)7-18(21)17(15)10-16(20)9-14/h4-5,13-14H,1,6-10H2,2-3H3/b5-4+/t13-,14-/m0/s1 |
---|
InChI Key | MTJLZHIHBKYGLJ-CTXXGXLOSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | yanxia@nbu.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
scabra | | |
|
---|
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 | |
---|