Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-11-12 23:48:21 UTC |
---|
Updated at | 2021-11-26 17:45:05 UTC |
---|
NP-MRD ID | NP0044069 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Melodinine D |
---|
Description | It was first documented in 2010 (PMID: 20041704). |
---|
Structure | [H][C@]12N3CC[C@@]11C(NC4=CC=CC=C14)=C([C@@H](CC3)[C@@]21O[C@H]1C)C(=O)OC InChI=1S/C20H22N2O3/c1-11-20(25-11)13-7-9-22-10-8-19(18(20)22)12-5-3-4-6-14(12)21-16(19)15(13)17(23)24-2/h3-6,11,13,18,21H,7-10H2,1-2H3/t11-,13+,18-,19+,20+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H22N2O3 |
---|
Average Mass | 338.4070 Da |
---|
Monoisotopic Mass | 338.16304 Da |
---|
IUPAC Name | methyl (1'S,2R,3S,11'R,17'S)-3-methyl-8',14'-diazaspiro[oxirane-2,18'-pentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadecane]-2',4',6',9'-tetraene-10'-carboxylate |
---|
Traditional Name | methyl (1'S,2R,3S,11'R,17'S)-3-methyl-8',14'-diazaspiro[oxirane-2,18'-pentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadecane]-2',4',6',9'-tetraene-10'-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12N3CC[C@@]11C(NC4=CC=CC=C14)=C([C@@H](CC3)[C@@]21O[C@H]1C)C(=O)OC |
---|
InChI Identifier | InChI=1S/C20H22N2O3/c1-11-20(25-11)13-7-9-22-10-8-19(18(20)22)12-5-3-4-6-14(12)21-16(19)15(13)17(23)24-2/h3-6,11,13,18,21H,7-10H2,1-2H3/t11-,13+,18-,19+,20+/m0/s1 |
---|
InChI Key | NYHQYHWNIWLUDO-ULKXNHMISA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 50 MHz, Chloroform-d, 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 | 13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 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 |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Melodinus henryi |
---|
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 | |
---|