Standard Compound Records

Database Entry: cq_05825

2D-Structure

3D-Structure

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Basic Information

Name:Eburnamonine;Vinburnine
Synonyms:Eburnamonine;Vinburnine;(-)-Eburnamonina [Spanish];(-)-Eburnamonine;(3-alpha,16-alpha)-Eburnamin-14(15H)-one;(3alpha,16alpha)-Eburnamenin-14(15H)-one;3-alpha,16-alpha-Eburnamonine;3alpha,16alpha-Eburnamonine;4880-88-0;CH 846;CH-846;EINECS 225-490-5;Eburnal;Eburnal ritardo;Eburnamin-14(15H)-one, (3-alpha,16-alpha)- (9CI);Eburnamonine (-)-form;Vinburnina [INN-Spanish];Vinburnine [INN];Vinburninum [INN-Latin];Vincamona [Spanish];Vincamone;cis-Vincamone;l-Eburnamonine
Molecular Weight:294.39078
Formula:C19H22N2O
CAS:4880-88-0
Isomeric SMILES:CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
Canonical SMILES:CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
InChI:InChI=1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.17 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09149
PubChem SID:213411
PubChem CID:71203
ChemIDplus:004880880
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
1H221343N_AN_A3.5N_AN_AN_A
2C1352641,5,6,7119.4N_AN_AN_A
3C3271826,29,233122.0N_AN_AN_A
4C3261727,28,144120.0N_AN_AN_A
5C3292027,32,466119.0N_AN_AN_A
6C3281926,31,377111.0N_AN_AN_A
7C2403142,37,16,175521.5N_AN_AN_A
8C2393036,34,14,158825.0N_AN_AN_A
9C2423340,44,20,219931.8N_AN_AN_A
10C2372840,25,10,11101052.3N_AN_AN_A
11C2362739,25,8,9111151.6N_AN_AN_A
12C2382930,44,12,13121244.1N_AN_AN_A
13C2413235,44,18,192226.6N_AN_AN_A
14C4322329,31,341313127.5N_AN_AN_A
15C4312228,32,241515136.5N_AN_AN_A
16C4342539,32,331414108.0N_AN_AN_A
17C4332434,43,241717134.0N_AN_AN_A
18C4302138,24,231616167.0N_AN_AN_A
19C3433422,33,44,25181868.1N_AN_AN_A
20C4443542,38,41,43191939.3N_AN_AN_A
21N241531,33,302121N_AN_AN_AN_A
22N251637,36,432020N_AN_AN_AN_A
23O2314302222N_AN_AN_AN_A
24H5535N_AN_A0.96N_AN_AN_A
25H6535N_AN_A0.96N_AN_AN_A
26H7535N_AN_A0.96N_AN_AN_A
27H161040N_AN_A1.45N_AN_AN_A
28H171040N_AN_A1.55N_AN_AN_A
29H14939N_AN_A2.515N_AN_AN_A
30H15939N_AN_A2.545N_AN_AN_A
31H201242N_AN_A1.295N_AN_AN_A
32H211242N_AN_A1.545N_AN_AN_A
33H10737N_AN_A2.19N_AN_AN_A
34H11737N_AN_A2.29N_AN_AN_A
35H8636N_AN_A2.58N_AN_AN_A
36H9636N_AN_A2.68N_AN_AN_A
37H12838N_AN_A2.195N_AN_AN_A
38H13838N_AN_A2.445N_AN_AN_A
39H181141N_AN_A1.25N_AN_AN_A
40H191141N_AN_A1.25N_AN_AN_A
41H2227N_AN_A6.93N_AN_AN_A
42H1126N_AN_A7.46N_AN_AN_A
43H4429N_AN_A7.37N_AN_AN_A
44H3328N_AN_A7.57N_AN_AN_A

Mass Spectra related

C12N14 Mass data:294.173213339
C13N14 Mass data:313.236955257
C12N15 Mass data:296.167283125
C13N15 Mass data:315.231025043

Miscellanea

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