Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 17:43:11 UTC |
---|
Updated at | 2021-06-29 23:50:43 UTC |
---|
NP-MRD ID | NP0025646 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Thorectandrol B |
---|
Provided By | JEOL Database |
---|
Description | [(1S,2S,4aS,8aR)-1-[(3E)-5-[(2R)-3-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-2-yl]-3-methylpent-3-en-1-yl]-2,4a-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Thorectandrol B is found in Thorectandra and Thorectandra sp.. It was first documented in 2001 (Charan, R. D., et al.). Based on a literature review very few articles have been published on [(1S,2S,4aS,8aR)-1-[(3E)-5-[(2R)-3-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-2-yl]-3-methylpent-3-en-1-yl]-2,4a-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl acetate. |
---|
Structure | [H]OC([H])([H])C1=C([H])C(=O)O[C@]1([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H] InChI=1S/C27H40O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,15,20,23-24,28H,2,6-8,10-14,16-17H2,1,3-5H3/b18-9+/t20-,23+,24+,26+,27-/m0/s1 |
---|
Synonyms | Value | Source |
---|
[(1S,2S,4AS,8ar)-1-[(3E)-5-[(2R)-3-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-2-yl]-3-methylpent-3-en-1-yl]-2,4a-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl acetic acid | Generator |
|
---|
Chemical Formula | C27H40O5 |
---|
Average Mass | 444.6120 Da |
---|
Monoisotopic Mass | 444.28757 Da |
---|
IUPAC Name | [(1S,2S,4aS,8aR)-1-[(3E)-5-[(2R)-3-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-2-yl]-3-methylpent-3-en-1-yl]-2,4a-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl acetate |
---|
Traditional Name | [(1S,2S,4aS,8aR)-1-[(3E)-5-[(2R)-3-(hydroxymethyl)-5-oxo-2H-furan-2-yl]-3-methylpent-3-en-1-yl]-2,4a-dimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC([H])([H])C1=C([H])C(=O)O[C@]1([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C27H40O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,15,20,23-24,28H,2,6-8,10-14,16-17H2,1,3-5H3/b18-9+/t20-,23+,24+,26+,27-/m0/s1 |
---|
InChI Key | QNRWFUMAJPIGRH-ZJKFFTLDSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 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 |
---|
Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Diterpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Fatty alcohol ester
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|