Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 17:37:54 UTC |
---|
Updated at | 2021-06-29 23:50:33 UTC |
---|
NP-MRD ID | NP0025531 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3S,5S)-3-hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene |
---|
Provided By | JEOL Database |
---|
Description | (3S,5S)-3-hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Ali, M. S., et al.). Based on a literature review very few articles have been published on 4-[(3S,5S,6E)-3-hydroxy-5-methoxy-7-phenylhept-6-en-1-yl]phenol. |
---|
Structure | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H24O3 |
---|
Average Mass | 312.4090 Da |
---|
Monoisotopic Mass | 312.17254 Da |
---|
IUPAC Name | 4-[(3S,5S,6E)-3-hydroxy-5-methoxy-7-phenylhept-6-en-1-yl]phenol |
---|
Traditional Name | 4-[(3S,5S,6E)-3-hydroxy-5-methoxy-7-phenylhept-6-en-1-yl]phenol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] |
---|
InChI Identifier | InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20+/m0/s1 |
---|
InChI Key | NIRQKBHHMBICRP-JSOHEYHYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
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, 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, 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, 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 |
---|
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 | |
---|