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Showing NP-Card for Millefolacton B6 (NP0331455)

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Record Information
Version1.0
Created at2023-01-16 12:00:48 UTC
Updated at2024-05-13 01:14:58 UTC
NP-MRD IDNP0331455
Secondary Accession NumbersNone
Natural Product Identification
Common NameMillefolacton B6
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331455 (Millefolacton B6)

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3D MOL for NP0331455 (Millefolacton B6)
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3D SDF for NP0331455 (Millefolacton B6)
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3D-SDF for NP0331455 (Millefolacton B6)
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PDB for NP0331455 (Millefolacton B6)
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3D PDB for NP0331455 (Millefolacton B6)
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SMILES for NP0331455 (Millefolacton B6)
[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](O)[C@]2(C)Cl)OC(=O)C(\C)=C/C
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INCHI for NP0331455 (Millefolacton B6)
InChI=1S/C20H27ClO7/c1-6-8(2)16(23)26-10-7-18(4,25)20-13(12-11(10)9(3)17(24)27-12)19(5,21)14(22)15(20)28-20/h6,9-15,22,25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14+,15-,18+,19+,20+/m0/s1
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SynonymsNot Available
Chemical FormulaC20H27ClO7
Average Mass414.8800 Da
Monoisotopic Mass414.14453 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot 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](O)[C@]2(C)Cl)OC(=O)C(\C)=C/C
InChI Identifier
InChI=1S/C20H27ClO7/c1-6-8(2)16(23)26-10-7-18(4,25)20-13(12-11(10)9(3)17(24)27-12)19(5,21)14(22)15(20)28-20/h6,9-15,22,25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14+,15-,18+,19+,20+/m0/s1
InChI KeyMYCJGXXQLIFKON-POZMBUNHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
millefolium
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. Li H, Liu L, Liu G, Li J, Aisa HA: Chlorine-containing guaianolide sesquiterpenoids from Achillea millefolium L. with inhibitory effects against LPS-induced NO release in BV-2 microglial cells. Phytochemistry. 2023 Mar;207:113567. doi: 10.1016/j.phytochem.2022.113567. Epub  2022 Dec 19. [PubMed:36549383  ]