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 ID	Atom Type	SMILES Canonical ID	SMILES Symmetry Class	Neighbors	InChI Canonical ID	InChI Symmetry Class	Empirical Chemical Shift	Theoretical Chemical Shift	Experimental Chemical Shift	Literature NMR Data
1	H	26	15	51	N_A	N_A	3.54	N_A	N_A	N_A
2	C1	43	32	48,9,10,11	1	1	9.8	N_A	N_A	N_A
3	C1	42	31	44,6,7,8	2	2	14.2	N_A	N_A	N_A
4	C3	33	22	32,35,2	5	5	122.0	N_A	N_A	N_A
5	C3	32	21	33,34,1	6	6	120.0	N_A	N_A	N_A
6	C3	35	24	33,40,4	8	8	119.0	N_A	N_A	N_A
7	C3	34	23	32,38,3	9	9	111.0	N_A	N_A	N_A
8	C2	49	38	50,46,22,23	7	7	21.9	N_A	N_A	N_A
9	C2	47	36	45,41,18,19	10	10	25.4	N_A	N_A	N_A
10	C2	50	39	49,52,24,25	11	11	34.0	N_A	N_A	N_A
11	C2	46	35	49,30,16,17	12	12	52.4	N_A	N_A	N_A
12	C2	45	34	47,30,14,15	13	13	51.7	N_A	N_A	N_A
13	C3	36	25	37,52,5	14	14	127.5	N_A	N_A	N_A
14	C2	48	37	43,52,20,21	3	3	29.3	N_A	N_A	N_A
15	C2	44	33	42,28,12,13	4	4	61.4	N_A	N_A	N_A
16	C4	40	29	35,38,41	15	15	127.5	N_A	N_A	N_A
17	C4	38	27	34,40,29	17	17	136.5	N_A	N_A	N_A
18	C4	41	30	47,40,39	16	16	108.0	N_A	N_A	N_A
19	C4	39	28	41,51,29	19	19	134.0	N_A	N_A	N_A
20	C4	37	26	36,31,29	18	18	127.0	N_A	N_A	N_A
21	C4	31	20	37,27,28	21	21	163.5	N_A	N_A	N_A
22	C3	51	40	26,39,52,30	20	20	69.0	N_A	N_A	N_A
23	C4	52	41	50,36,48,51	22	22	37.5	N_A	N_A	N_A
24	N	29	18	38,39,37	24	24	N_A	N_A	N_A	N_A
25	N	30	19	46,45,51	23	23	N_A	N_A	N_A	N_A
26	O	27	16	31	25	25	N_A	N_A	N_A	N_A
27	O	28	17	44,31	26	26	N_A	N_A	N_A	N_A
28	H	9	7	43	N_A	N_A	0.96	N_A	N_A	N_A
29	H	10	7	43	N_A	N_A	0.96	N_A	N_A	N_A
30	H	11	7	43	N_A	N_A	0.96	N_A	N_A	N_A
31	H	6	6	42	N_A	N_A	1.3	N_A	N_A	N_A
32	H	7	6	42	N_A	N_A	1.3	N_A	N_A	N_A
33	H	8	6	42	N_A	N_A	1.3	N_A	N_A	N_A
34	H	22	13	49	N_A	N_A	1.45	N_A	N_A	N_A
35	H	23	13	49	N_A	N_A	1.55	N_A	N_A	N_A
36	H	18	11	47	N_A	N_A	2.515	N_A	N_A	N_A
37	H	19	11	47	N_A	N_A	2.545	N_A	N_A	N_A
38	H	24	14	50	N_A	N_A	1.335	N_A	N_A	N_A
39	H	25	14	50	N_A	N_A	1.585	N_A	N_A	N_A
40	H	16	10	46	N_A	N_A	2.19	N_A	N_A	N_A
41	H	17	10	46	N_A	N_A	2.29	N_A	N_A	N_A
42	H	14	9	45	N_A	N_A	2.58	N_A	N_A	N_A
43	H	15	9	45	N_A	N_A	2.68	N_A	N_A	N_A
44	H	20	12	48	N_A	N_A	1.29	N_A	N_A	N_A
45	H	21	12	48	N_A	N_A	1.29	N_A	N_A	N_A
46	H	12	8	44	N_A	N_A	4.19	N_A	N_A	N_A
47	H	13	8	44	N_A	N_A	4.19	N_A	N_A	N_A
48	H	2	2	33	N_A	N_A	6.93	N_A	N_A	N_A
49	H	1	1	32	N_A	N_A	7.46	N_A	N_A	N_A
50	H	4	4	35	N_A	N_A	7.37	N_A	N_A	N_A
51	H	3	3	34	N_A	N_A	7.57	N_A	N_A	N_A
52	H	5	5	36	N_A	N_A	6.71	N_A	N_A	N_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