Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-01-09 12:12:49 UTC |
---|
Updated at | 2024-09-03 04:18:52 UTC |
---|
NP-MRD ID | NP0332346 |
---|
Natural Product DOI | https://doi.org/10.57994/1548 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | compound 10 in CD3CN |
---|
Description | compound 10 in CD3CN was first documented in 2024 (PMID: 38447084). |
---|
Structure | [H]C(=O)\C=C(/C)[C@H]1O[C@@H](C)C(C)=C[C@@]1(C)O InChI=1S/C12H18O3/c1-8(5-6-13)11-12(4,14)7-9(2)10(3)15-11/h5-7,10-11,14H,1-4H3/b8-5+/t10-,11+,12+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C12H18O3 |
---|
Average Mass | 210.2730 Da |
---|
Monoisotopic Mass | 210.12559 Da |
---|
IUPAC Name | (2E)-3-[(2R,3R,6S)-3-hydroxy-3,5,6-trimethyl-3,6-dihydro-2H-pyran-2-yl]but-2-enal |
---|
Traditional Name | (2E)-3-[(2R,3R,6S)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]but-2-enal |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]C(=O)\C=C(/C)[C@H]1O[C@@H](C)C(C)=C[C@@]1(C)O |
---|
InChI Identifier | InChI=1S/C12H18O3/c1-8(5-6-13)11-12(4,14)7-9(2)10(3)15-11/h5-7,10-11,14H,1-4H3/b8-5+/t10-,11+,12+/m0/s1 |
---|
InChI Key | YXRZDFDZHJNEBB-NMKAKRQMSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3CN, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600.15348087, CD3CN, simulated) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
sp. JNU18266-05 | | |
|
---|
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 | |
---|
General References | - Lin FL, Gao JL, Xu Q, Wang GQ, Xiao LY, Dong L, Tang W, Lv JM, Chen GD, Wang Y, Yin ZN, Lu LG, Hu D, Gao H: Absolute Configuration of Oxabornyl Polyenes Prugosenes A1-A3 and Structural Revision of Prugosene A2. J Nat Prod. 2024 Mar 6. doi: 10.1021/acs.jnatprod.3c01143. [PubMed:38447084 ]
|
---|