Back to Search
Liensinine
CAS: 2586-96-1 | C37H42N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2586-96-1
Molecular Formula:
C37H42N2O6
Molecular Mass:
610.75 g/mol
Names and Synonyms:
Liensinine
Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-
Liensinine
Phenol, 4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[[1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-, [R-(R*,R*)]-
4-[[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]phenol
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2
InChI:
InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Key Properties
Melting Point
95-99 °C
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 | 610.75 g/mol | CAS Common Chemistry |
| 610.7510000000002 g/mol | RDKit | |
| 610.3042870639999 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)CC2C3=CC(OC4=CC(=CC=C4O)CC5C6=CC(OC)=C(OC)C=C6CCN5C)=C(OC)C=C3CCN2C | CAS Common Chemistry |
| InChI | InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XCUCMLUTCAKSOZ-FIRIVFDPSA-N | CAS Common Chemistry |
| Melting Point | 95-99 °C | CAS Common Chemistry |
| Name | Liensinine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.86 Ų | RDKit |
| LogP | 6.459300000000008 | RDKit |
| Molar Refractivity | 174.3855999999995 | RDKit |
