| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-06-19 20:18:38 UTC |
|---|
| Updated at | 2021-06-29 23:55:12 UTC |
|---|
| NP-MRD ID | NP0028416 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (+)-lariciresinol 9'-p-coumarate |
|---|
| Provided By | JEOL Database |
|---|
| Description | (+)-lariciresinol 9'-p-coumarate is found in Larix olgensis var. koreana. (+)-lariciresinol 9'-p-coumarate was first documented in 2005 (Yang, B.-H., et al.). Based on a literature review very few articles have been published on CHEMBL486589. |
|---|
| Structure | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]2([H])C([H])([H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1[H] InChI=1S/C29H30O8/c1-34-26-14-19(5-10-24(26)31)13-21-16-37-29(20-7-11-25(32)27(15-20)35-2)23(21)17-36-28(33)12-6-18-3-8-22(30)9-4-18/h3-12,14-15,21,23,29-32H,13,16-17H2,1-2H3/b12-6+/t21-,23-,29+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C29H30O8 |
|---|
| Average Mass | 506.5510 Da |
|---|
| Monoisotopic Mass | 506.19407 Da |
|---|
| IUPAC Name | [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|
| Traditional Name | [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]2([H])C([H])([H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1[H] |
|---|
| InChI Identifier | InChI=1S/C29H30O8/c1-34-26-14-19(5-10-24(26)31)13-21-16-37-29(20-7-11-25(32)27(15-20)35-2)23(21)17-36-28(33)12-6-18-3-8-22(30)9-4-18/h3-12,14-15,21,23,29-32H,13,16-17H2,1-2H3/b12-6+/t21-,23-,29+/m1/s1 |
|---|
| InChI Key | ZNVUQZAVBXKEGF-CVKHLOFQSA-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 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lignans, neolignans and related compounds |
|---|
| Class | Furanoid lignans |
|---|
| Sub Class | Tetrahydrofuran lignans |
|---|
| Direct Parent | 7,9'-epoxylignans |
|---|
| Alternative Parents | |
|---|
| Substituents | - 7,9p-epoxylignan
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Oxolane
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | |
|---|