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(4Bs,5R,10Bs,11R)-5,6,11,12-Tetrahydro-13,18-Dimethyl-5,10B:11,4B-Bis(Iminoethano)Dibenzo[C,H][2,6]Naphthyridine
CAS: 595-05-1 | C22H26N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-05-1
Molecular Formula:
C22H26N4
Molecular Mass:
346.48 g/mol
Names and Synonyms:
(4Bs,5R,10Bs,11R)-5,6,11,12-Tetrahydro-13,18-Dimethyl-5,10B:11,4B-Bis(Iminoethano)Dibenzo[C,H][2,6]Naphthyridine
5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, (4bS,5R,10bS,11R)-
Calycanthine
(4bS,5R,10bS,11R)-5,6,11,12-Tetrahydro-13,18-dimethyl-5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine
5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-, [4bS-(4bα,5α,10bα,11α)]-
[4bS-(4bα,5α,10bα,11α)]-5,6,11,12-Tetrahydro-13,18-dimethyl-5,10b:11,4b-bis(iminoethano)dibenzo[c,h][2,6]naphthyridine
(+)-Calycanthine
d-Calycanthine
NSC 99016
Identifiers:
SMILES:
CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CCN(C)[C@H]3Nc2ccccc21
InChI:
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
Key Properties
Melting Point
245 °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 | 346.48 g/mol | CAS Common Chemistry |
| 346.478 g/mol | RDKit | |
| 346.215746832 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)NC3N(C)CCC24C5NC=6C=CC=CC6C34CCN5C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XSYCDVWYEVUDKQ-GXRSIYKFSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | (4bS,5R,10bS,11R)-5,6,11,12-Tetrahydro-13,18-dimethyl-5,10b:11,4b-Bis(iminoethano)dibenzo[c,h][2,6]naphthyridine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.54 Ų | RDKit |
| LogP | 3.036600000000001 | RDKit |
| Molar Refractivity | 105.55540000000003 | RDKit |
