Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-03-29 13:58:55 UTC |
---|
Updated at | 2024-04-09 04:23:25 UTC |
---|
NP-MRD ID | NP0332743 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1β,4β-dihydroxy-5α(H)-guaia-10(14),11(13)-dien-8α,12-olide |
---|
Description | Not Available |
---|
Structure | [H][C@@]12CC(=C)[C@@]3(O)CC[C@](C)(O)[C@]3([H])C[C@@]1([H])C(=C)C(=O)O2 InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(16)19-11)7-12-14(3,17)4-5-15(8,12)18/h10-12,17-18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H20O4 |
---|
Average Mass | 264.3210 Da |
---|
Monoisotopic Mass | 264.13616 Da |
---|
IUPAC Name | (3aS,4aS,5S,7aR,9aR)-5,7a-dihydroxy-5-methyl-3,8-dimethylidene-dodecahydroazuleno[6,5-b]furan-2-one |
---|
Traditional Name | (3aS,4aS,5S,7aR,9aR)-5,7a-dihydroxy-5-methyl-3,8-dimethylidene-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CC(=C)[C@@]3(O)CC[C@](C)(O)[C@]3([H])C[C@@]1([H])C(=C)C(=O)O2 |
---|
InChI Identifier | InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(16)19-11)7-12-14(3,17)4-5-15(8,12)18/h10-12,17-18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1 |
---|
InChI Key | TUXMPYMXQNASGF-XXUMUBMXSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
NOESY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.2230011 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.942795469 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | |
---|