2D structurePubChem CID 34040
Identiteet
Nicergoline
CAS 27848-84-6 · C24H26BrN3O3
01Identiteet
| Lazychem ID | LC-101140 |
|---|---|
| CAS RN | 27848-84-6 |
| PubChem CID | 34040 |
| Molecular formula | C24H26BrN3O3 |
| Molecular weight | 484.4 g/mol |
| IUPAC name | [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate |
| InChIKey | YSEXMKHXIOCEJA-FVFQAYNVSA-N |
02Struktuur ja stereokeemia
2D structurePubChem CID 34040
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Ring count | 5 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br |
|---|---|
| InChI | Pole loetletud |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction
Published same-connectivity configurations
6 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 7059561
![Two-dimensional chemical structure of 5-bromo-3-pyridinecarboxylic acid [(6aS,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl ester](/structures/pubchem/7059561-300.png)
5-bromo-3-pyridinecarboxylic acid [(6aS,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl ester
CAS not listed
YSEXMKHXIOCEJA-SJODRWRQSA-N
3 defined, 0 unassigned centres
2D structurePubChem CID 1257307
2D structurePubChem CID 3036264
Nicergoline Impurity 17(Rrr)
CAS not listed
YSEXMKHXIOCEJA-YFMCZXFPSA-N
3 defined, 0 unassigned centres
2D structurePubChem CID 6604463
Nicergoline Impurity 22(Srr)
CAS not listed
YSEXMKHXIOCEJA-OECQAKIHSA-N
3 defined, 0 unassigned centres
2D structurePubChem CID 941502
Nicergoline Impurity 23(Ssr)
CAS not listed
YSEXMKHXIOCEJA-OQHVVPOVSA-N
3 defined, 0 unassigned centres
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Staatus Indias
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nimed ja seosed
API ja lähteravim
Pole loetletud
Nimed ja seosed
- nicergoline
- 27848-84-6
- Nicotergoline
- Nimergoline
- Sermion
- ergobel
- Nicergolina
- cergodum
- duracebrol
- nicergolent
- Nicergolinum
- Vasospan
06Allikad
- S01PubChem CID 34040
Structure and machine-readable chemical identifiers.