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Paeoniflorin
CAS: 23180-57-6 | C23H28O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23180-57-6
Molecular Formula:
C23H28O11
Molecular Mass:
480.47 g/mol
Names and Synonyms:
Paeoniflorin
β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl
Peoniflorin
β-D-Glucopyranoside, 5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]-
2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv.
(1aR,2S,3aR,5R,5aR,5bS)-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl β-D-glucopyranoside
Paeoniflorin
NSC 178886
Identifiers:
SMILES:
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
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 | 480.47 g/mol | CAS Common Chemistry |
| 480.4660000000002 g/mol | RDKit | |
| 480.1631617159999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paeoniflorin | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC12C3OC4(O)CC(O3)(C)C2(OC5OC(CO)C(O)C(O)C5O)CC41)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKRGDOXKVOZESV-WRJNSLSBSA-N | CAS Common Chemistry |
| Name | Paeoniflorin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 164.37 Ų | RDKit |
| LogP | -1.3574999999999986 | RDKit |
| Molar Refractivity | 108.77750000000005 | RDKit |
