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Lithospermoside
CAS: 63492-69-3 | C14H19NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63492-69-3
Molecular Formula:
C14H19NO8
Molecular Mass:
329.31 g/mol
Names and Synonyms:
Lithospermoside
Acetonitrile, 2-[(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)-
Acetonitrile, [6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, [4R-(1Z,4α,5β,6α)]-
Acetonitrile, [(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)-
(2Z)-2-[(4R,5S,6S)-6-(β-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]acetonitrile
Lithospermoside
Griffonin
NSC 290807
Identifiers:
SMILES:
N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1
Key Properties
Melting Point
271 °C (decomp) @ Solvent: Ethyl acetate, 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 | 329.31 g/mol | CAS Common Chemistry |
| 329.305 g/mol | RDKit | |
| 329.111066568 g/mol | RDKit | |
| Canonical SMILES | N#CC=C1C=CC(O)C(O)C1OC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIIDBJNWXCWLKF-VVAXPEBGSA-N | CAS Common Chemistry |
| Melting Point | 271 °C (decomp) @ Solvent: Ethyl acetate, Methanol | CAS Common Chemistry |
| Name | Lithospermoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 163.63 Ų | RDKit |
| LogP | -3.0869199999999997 | RDKit |
| Molar Refractivity | 73.48980000000002 | RDKit |
