Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-01-04 04:45:50 UTC |
---|
Updated at | 2024-05-05 00:33:20 UTC |
---|
NP-MRD ID | NP0332327 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-(7S,8R,1’S,2’S,3’R)-delta8’-2’-hydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-1’,2’,3’,4’-tetrahydro-4’-oxo-7.1’,8.3’-neolignan |
---|
Description | Not Available |
---|
Structure | COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@]1(CC=C)C=C(OC)C2=O InChI=1S/C22H26O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)12(2)17(21)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-10,12,17,20,24H,1,7,11H2,2-5H3/t12-,17+,20+,21-,22+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H26O7 |
---|
Average Mass | 402.4430 Da |
---|
Monoisotopic Mass | 402.16785 Da |
---|
IUPAC Name | (1R,5S,6S,7R,8S)-8-hydroxy-1,3-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
---|
Traditional Name | (1R,5S,6S,7R,8S)-8-hydroxy-1,3-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@]1(CC=C)C=C(OC)C2=O |
---|
InChI Identifier | InChI=1S/C22H26O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)12(2)17(21)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-10,12,17,20,24H,1,7,11H2,2-5H3/t12-,17+,20+,21-,22+/m1/s1 |
---|
InChI Key | TXPCHEADQNHLHI-WONUAQQBSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, CDCl3, experimental) | batista.junior@unifesp.br | Federal University of Sao Paulo - UNIFESP | Joao M Batista Jr | 2024-05-03 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | 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 | |
---|