Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-02-22 00:01:31 UTC |
---|
Updated at | 2024-05-02 04:36:29 UTC |
---|
NP-MRD ID | NP0332530 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Prisconnatanone O |
---|
Description | Not Available |
---|
Structure | C[C@@H]1CC2=C(C[C@H]1O)C(=O)C1=CC(O)=CC=C1C2=O InChI=1S/C15H14O4/c1-7-4-10-12(6-13(7)17)15(19)11-5-8(16)2-3-9(11)14(10)18/h2-3,5,7,13,16-17H,4,6H2,1H3/t7-,13-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H14O4 |
---|
Average Mass | 258.2730 Da |
---|
Monoisotopic Mass | 258.08921 Da |
---|
IUPAC Name | (2R,3R)-3,6-dihydroxy-2-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione |
---|
Traditional Name | (2R,3R)-3,6-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1CC2=C(C[C@H]1O)C(=O)C1=CC(O)=CC=C1C2=O |
---|
InChI Identifier | InChI=1S/C15H14O4/c1-7-4-10-12(6-13(7)17)15(19)11-5-8(16)2-3-9(11)14(10)18/h2-3,5,7,13,16-17H,4,6H2,1H3/t7-,13-/m1/s1 |
---|
InChI Key | CJWWVUSTXKNECT-FUXBKTLASA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-05-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-02-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | chenxinyi@imm.ac.cn | Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College | Xinyi Chen | 2024-02-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.132470967 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 | |
---|