Standard Compound Records

Database Entry: cq_09210

2D-Structure

3D-Structure

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Basic Information

Name:Vinpocetine
Synonyms:Vinpocetine;42971-09-5;C12807
Molecular Weight:350.45404
Formula:C22H26N2O2
CAS:42971-09-5
Isomeric SMILES:CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
Canonical SMILES:CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
InChI:InChI=1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.07 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.40 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12807
PubChem SID:583196
PubChem CID:443955
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H261551N_AN_A3.54N_AN_AN_A
2C1433248,9,10,11119.8N_AN_AN_A
3C1423144,6,7,82214.2N_AN_AN_A
4C3332232,35,255122.0N_AN_AN_A
5C3322133,34,166120.0N_AN_AN_A
6C3352433,40,488119.0N_AN_AN_A
7C3342332,38,399111.0N_AN_AN_A
8C2493850,46,22,237721.9N_AN_AN_A
9C2473645,41,18,19101025.4N_AN_AN_A
10C2503949,52,24,25111134.0N_AN_AN_A
11C2463549,30,16,17121252.4N_AN_AN_A
12C2453447,30,14,15131351.7N_AN_AN_A
13C3362537,52,51414127.5N_AN_AN_A
14C2483743,52,20,213329.3N_AN_AN_A
15C2443342,28,12,134461.4N_AN_AN_A
16C4402935,38,411515127.5N_AN_AN_A
17C4382734,40,291717136.5N_AN_AN_A
18C4413047,40,391616108.0N_AN_AN_A
19C4392841,51,291919134.0N_AN_AN_A
20C4372636,31,291818127.0N_AN_AN_A
21C4312037,27,282121163.5N_AN_AN_A
22C3514026,39,52,30202069.0N_AN_AN_A
23C4524150,36,48,51222237.5N_AN_AN_A
24N291838,39,372424N_AN_AN_AN_A
25N301946,45,512323N_AN_AN_AN_A
26O2716312525N_AN_AN_AN_A
27O281744,312626N_AN_AN_AN_A
28H9743N_AN_A0.96N_AN_AN_A
29H10743N_AN_A0.96N_AN_AN_A
30H11743N_AN_A0.96N_AN_AN_A
31H6642N_AN_A1.3N_AN_AN_A
32H7642N_AN_A1.3N_AN_AN_A
33H8642N_AN_A1.3N_AN_AN_A
34H221349N_AN_A1.45N_AN_AN_A
35H231349N_AN_A1.55N_AN_AN_A
36H181147N_AN_A2.515N_AN_AN_A
37H191147N_AN_A2.545N_AN_AN_A
38H241450N_AN_A1.335N_AN_AN_A
39H251450N_AN_A1.585N_AN_AN_A
40H161046N_AN_A2.19N_AN_AN_A
41H171046N_AN_A2.29N_AN_AN_A
42H14945N_AN_A2.58N_AN_AN_A
43H15945N_AN_A2.68N_AN_AN_A
44H201248N_AN_A1.29N_AN_AN_A
45H211248N_AN_A1.29N_AN_AN_A
46H12844N_AN_A4.19N_AN_AN_A
47H13844N_AN_A4.19N_AN_AN_A
48H2233N_AN_A6.93N_AN_AN_A
49H1132N_AN_A7.46N_AN_AN_A
50H4435N_AN_A7.37N_AN_AN_A
51H3334N_AN_A7.57N_AN_AN_A
52H5536N_AN_A6.71N_AN_AN_A

Mass Spectra related

C12N14 Mass data:350.199428089
C13N14 Mass data:372.273234521
C12N15 Mass data:352.193497876
C13N15 Mass data:374.267304307

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug