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Neoline
CAS: 466-26-2 | C24H39NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
466-26-2
Molecular Formula:
C24H39NO6
Molecular Mass:
437.58 g/mol
Names and Synonyms:
Neoline
Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,14α,16β)-
Neoline
Bullatine B
11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-1,8,14-triol deriv.
(1α,6α,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol
Dideacetyldelphisine
Xuan-Wu 3
Identifiers:
SMILES:
CCN1C[C@]2(COC)CC[C@H](O)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2O
InChI:
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18?,19+,20-,21?,22+,23-,24?/m1/s1
Key Properties
Melting Point
153-154 °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 | 437.58 g/mol | CAS Common Chemistry |
| 437.57700000000017 g/mol | RDKit | |
| 437.27773796799994 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(COC)CN(CC)C3C4C(OC)C2C13C5CC6C(O)C5C4(O)CC6OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18?,19+,20-,21?,22+,23-,24?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRARAKHBJHWUHW-RFESQMQVSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Neoline | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.62000000000002 Ų | RDKit |
| LogP | 0.5020000000000022 | RDKit |
| Molar Refractivity | 112.25240000000007 | RDKit |
