Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:46:46 UTC |
---|
Updated at | 2021-06-30 00:18:58 UTC |
---|
NP-MRD ID | NP0043346 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1beta-hydroxy-E-cinnamoyl-5alpha-hydroxydrimeninol |
---|
Provided By | JEOL Database |
---|
Description | 1beta-hydroxy-E-cinnamoyl-5alpha-hydroxydrimeninol is found in Zygogynum calothyrsum. It was first documented in 2013 (Devkota, K. P., et al.). |
---|
Structure | [H]C1O[C@H](O)[C@@]2([H])C1=CC[C@@]1(O)C(C)(C)CC[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@]21C InChI=1S/C24H30O6/c1-22(2)12-11-18(30-19(26)9-6-15-4-7-17(25)8-5-15)23(3)20-16(14-29-21(20)27)10-13-24(22,23)28/h4-10,18,20-21,25,27-28H,11-14H2,1-3H3/b9-6+/t18-,20-,21+,23-,24-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H30O6 |
---|
Average Mass | 414.4980 Da |
---|
Monoisotopic Mass | 414.20424 Da |
---|
IUPAC Name | (1S,5aR,9R,9aS,9bS)-1,5a-dihydroxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
Traditional Name | (1S,5aR,9R,9aS,9bS)-1,5a-dihydroxy-6,6,9a-trimethyl-1H,3H,5H,7H,8H,9H,9bH-naphtho[1,2-c]furan-9-yl (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)O[C@]2([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3(O[H])C([H])([H])C([H])=C4C([H])([H])O[C@]([H])(O[H])[C@]4([H])[C@@]23C([H])([H])[H])C([H])=C1[H] |
---|
InChI Identifier | InChI=1S/C24H30O6/c1-22(2)12-11-18(30-19(26)9-6-15-4-7-17(25)8-5-15)23(3)20-16(14-29-21(20)27)10-13-24(22,23)28/h4-10,18,20-21,25,27-28H,11-14H2,1-3H3/b9-6+/t18-,20-,21+,23-,24-/m1/s1 |
---|
InChI Key | SOKZCEYMNJFGKS-BPZFGIQMSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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 |
---|
Zygogynum calothyrsum | JEOL database | - Devkota, K. P., et al, J. Nat. Prod. 76, 710 (2013)
|
|
---|
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 | |
---|