Record Information |
---|
Version | 2.0 |
---|
Created at | 2023-01-16 12:01:28 UTC |
---|
Updated at | 2024-09-03 04:15:48 UTC |
---|
NP-MRD ID | NP0331457 |
---|
Natural Product DOI | https://doi.org/10.57994/0408 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Millefolacton B4 |
---|
Description | Not Available |
---|
Structure | [H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](C[C@](C)(O)[C@]11O[C@@H]1[C@@H](Cl)[C@]2(C)O)OC(=O)C(\C)=C\C InChI=1S/C20H27ClO7/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h6,9-15,24-25H,7H2,1-5H3/b8-6+/t9-,10-,11+,12-,13-,14+,15+,18-,19+,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H27ClO7 |
---|
Average Mass | 414.8800 Da |
---|
Monoisotopic Mass | 414.14453 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](C[C@](C)(O)[C@]11O[C@@H]1[C@@H](Cl)[C@]2(C)O)OC(=O)C(\C)=C\C |
---|
InChI Identifier | InChI=1S/C20H27ClO7/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h6,9-15,24-25H,7H2,1-5H3/b8-6+/t9-,10-,11+,12-,13-,14+,15+,18-,19+,20-/m0/s1 |
---|
InChI Key | PHOPWMIWGMOUQK-SEAVVHRISA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
millefolium | | |
|
---|
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 | |
---|