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(16S,19Z)-Sarpagan-17-Ol
CAS: 1358-75-4 | C19H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1358-75-4
Molecular Formula:
C19H22N2O
Molecular Mass:
294.40 g/mol
Names and Synonyms:
(16S,19Z)-Sarpagan-17-Ol
Sarpagan-17-ol, (16S,19Z)-
Koumidine
(16S,19Z)-Sarpagan-17-ol
(19Z)-16-Epinormacusine B
(16S,19Z)-Normacusine B
(-)-Koumidine
Identifiers:
SMILES:
C/C=C1CN2[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c3[nH]c2ccccc12
InChI:
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15-,17-,18-/m0/s1
Key Properties
Melting Point
202-204 °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 | 294.40 g/mol | CAS Common Chemistry |
| 294.39799999999997 g/mol | RDKit | |
| 294.17321332399996 g/mol | RDKit | |
| Canonical SMILES | OCC1C2C(=CC)CN3C(C=4NC=5C=CC=CC5C4CC31)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15-,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXTDUGOBAOLMED-DBPFMDJSSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C | CAS Common Chemistry |
| Name | (16S,19Z)-Sarpagan-17-ol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.26 Ų | RDKit |
| LogP | 3.024000000000001 | RDKit |
| Molar Refractivity | 87.67750000000004 | RDKit |
