Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:52:20 UTC |
---|
Updated at | 2021-06-30 00:19:09 UTC |
---|
NP-MRD ID | NP0043469 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | phaeocaulisin J |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | CHEMBL2386508 belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). phaeocaulisin J is found in Curcuma phaeocaulis. It was first documented in 2013 (Liu, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2386508. |
---|
Structure | [H]O[C@]12C(=C([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] InChI=1S/C12H18O3/c1-8-7-9(13)3-4-10-11(2,14)5-6-12(8,10)15/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C12H18O3 |
---|
Average Mass | 210.2730 Da |
---|
Monoisotopic Mass | 210.12559 Da |
---|
IUPAC Name | (3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one |
---|
Traditional Name | (1S,3aS,8aR)-1,3a-dihydroxy-1,4-dimethyl-3,7,8,8a-tetrahydro-2H-azulen-6-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]O[C@]12C(=C([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C12H18O3/c1-8-7-9(13)3-4-10-11(2,14)5-6-12(8,10)15/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 |
---|
InChI Key | ZRAWYUAGCGVSLC-GRYCIOLGSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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 | Species Name | Source | Reference |
---|
Curcuma phaeocaulis | JEOL database | - Liu, Y., et al, J. Nat. Prod. 76, 1150 (2013)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Tertiary alcohols |
---|
Alternative Parents | |
---|
Substituents | - Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
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 | |
---|