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Narcissin
CAS: 604-80-8 | C28H32O16
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
604-80-8
Molecular Formula:
C28H32O16
Molecular Mass:
624.55 g/mol
Names and Synonyms:
Narcissin
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Narcissin
3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Isorhamnetin 3-rutinoside
Narcissoside
Isorhamnetin 3-β-D-glucopyranosyl-(6→1)-L-rhamnopyranoside
Isorhamnetin 3β-rutinoside
Isorhamnetol 3-O-rutinoside
Isorhamnetin 3-rhamnoglucoside
Isorhamnetin 3-O-rutinoside
Isorhamnetin 3-O-β-rutinoside
3′-O-Methylquercetin 3-rutinoside
Isorhamnetin-3-O-β-D-rutinoside
Isorhamnetin 3-β-O-rutinoside
Isorhamnetin 3-O-α-L-rhamnosyl(1→6)-β-D-glucopyranoside
Isorhamnetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside
3-O-Rutinosylisorhamnetin
Isorhamnetin 3-O-β-D-(6-O-α-L-rhamnosyl)glucoside
Isorhamnetin 3-O-α-rhamnopyranosyl-(1→6)-β-glucopyranoside
Quercetin 3′-O-methyl-3-O-α-L-rhamnopyranosyl(1→6)-β-D-glucopyranoside
Isorhamentin 3-O-β-D-rutinoside
Isorhamnetin 3-O-(6′′-O-α-L-rhamnopyransoyl)-β-D-glucopyranoside
Isorhamnetin rutinoside
Identifiers:
SMILES:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI:
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
Key Properties
Melting Point
180 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.55 g/mol | CAS Common Chemistry |
| 624.5480000000003 g/mol | RDKit | |
| 624.1690349439998 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Narcissin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 258.42999999999995 Ų | RDKit |
| LogP | -1.3840999999999999 | RDKit |
| Molar Refractivity | 145.08319999999998 | RDKit |
