| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-29 02:30:36 UTC |
|---|
| Updated at | 2022-04-29 02:30:36 UTC |
|---|
| NP-MRD ID | NP0081501 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (+)-2alpha-Hydroxyjatropholone |
|---|
| Description | 2Alpha-hydroxyjatropholone belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. (+)-2alpha-Hydroxyjatropholone is found in Jatropha integerrima. Based on a literature review very few articles have been published on 2alpha-hydroxyjatropholone. |
|---|
| Structure | CC1=C(O)C2=C(C(=O)[C@](C)(O)C2)C2=C1[C@H]1[C@@H](CCC2=C)C1(C)C InChI=1S/C20H24O3/c1-9-6-7-12-16(19(12,3)4)14-10(2)17(21)11-8-20(5,23)18(22)15(11)13(9)14/h12,16,21,23H,1,6-8H2,2-5H3/t12-,16-,20-/m1/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| 2a-Hydroxyjatropholone | Generator | | 2Α-hydroxyjatropholone | Generator |
|
|---|
| Chemical Formula | C20H24O3 |
|---|
| Average Mass | 312.4090 Da |
|---|
| Monoisotopic Mass | 312.17254 Da |
|---|
| IUPAC Name | (4R,10S,12R)-4,7-dihydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.0^{2,6}.0^{10,12}]pentadeca-1(9),2(6),7-trien-3-one |
|---|
| Traditional Name | (4R,10S,12R)-4,7-dihydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.0^{2,6}.0^{10,12}]pentadeca-1(9),2(6),7-trien-3-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1=C(O)C2=C(C(=O)[C@](C)(O)C2)C2=C1[C@H]1[C@@H](CCC2=C)C1(C)C |
|---|
| InChI Identifier | InChI=1S/C20H24O3/c1-9-6-7-12-16(19(12,3)4)14-10(2)17(21)11-8-20(5,23)18(22)15(11)13(9)14/h12,16,21,23H,1,6-8H2,2-5H3/t12-,16-,20-/m1/s1 |
|---|
| InChI Key | GXKSQESISBERSQ-CBLJQSSYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Indanes |
|---|
| Sub Class | Indanones |
|---|
| Direct Parent | Indanones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Indanone
- Aryl alkyl ketone
- Aryl ketone
- Phenol
- Acyloin
- Tertiary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic 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 | |
|---|