1.02010-04-08 22:15:43 UTC2018-05-29 01:51:30 UTCFDB021482Na-Formyl-1-methyl-b-carbolineIsolated from roots of Panax ginseng and Codonopsis lanceolata (todok). Struct. has now been shown to be identical with 1-Acetyl-b-carboline <ht>CHK59-M</ht>Na-Formyl-1-methyl-b-carbolineC12H10N2182.2212182.084398331-methyl-9H-pyrido[3,4-b]indoleharmane486-84-0CC1=C2NC3=CC=CC=C3C2=CC=N1InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3PSFDQSOCUJVVGF-UHFFFAOYSA-N belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.Harmala alkaloidsOrganic compoundsAlkaloids and derivativesHarmala alkaloidsAromatic heteropolycyclic compoundsAzacyclic compoundsBenzenoidsBeta carbolinesHeteroaromatic compoundsHydrocarbon derivativesIndolesMethylpyridinesOrganonitrogen compoundsOrganopnictogen compoundsPyrrolesAromatic heteropolycyclic compoundAzacycleBenzenoidBeta-carbolineHarmanHeteroaromatic compoundHydrocarbon derivativeIndoleIndole or derivativesMethylpyridineOrganic nitrogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundPyridinePyridoindolePyrroleIndole alkaloidsharmala alkaloidindole alkaloidindole alkaloid fundamental parentlogp3.36logs-3.28solubility9.67e-02 g/lmelting_pointMp 89°logp2pka_strongest_acidic13.72pka_strongest_basic5.97iupac1-methyl-9H-pyrido[3,4-b]indoleaverage_mass182.2212mono_mass182.08439833smilesCC1=C2NC3=CC=CC=C3C2=CC=N1formulaC12H10N2inchiInChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3inchikeyPSFDQSOCUJVVGF-UHFFFAOYSA-Npolar_surface_area28.68refractivity55.91polarizability20.28rotatable_bond_count0acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::CMs5611Specdb::CMs26883Specdb::CMs101719Specdb::CMs170050Specdb::MsIr6840Specdb::MsIr6841Specdb::MsIr6842Specdb::NmrOneD284829Specdb::NmrOneD284830Specdb::NmrOneD284831Specdb::NmrOneD284832Specdb::NmrOneD284833Specdb::NmrOneD284834Specdb::NmrOneD284835Specdb::NmrOneD284836Specdb::NmrOneD284837Specdb::NmrOneD284838Specdb::NmrOneD284839Specdb::NmrOneD284840Specdb::NmrOneD284841Specdb::NmrOneD284842Specdb::NmrOneD284843Specdb::NmrOneD284844Specdb::NmrOneD284845Specdb::NmrOneD284846Specdb::NmrOneD284847Specdb::NmrOneD284848Specdb::MsMs78843Specdb::MsMs78844Specdb::MsMs78845Specdb::MsMs139302Specdb::MsMs139303Specdb::MsMs139304Specdb::MsMs436950Specdb::MsMs436951Specdb::MsMs436952Specdb::MsMs436953Specdb::MsMs436954Specdb::MsMs437831Specdb::MsMs437832Specdb::MsMs437833Specdb::MsMs437834Specdb::MsMs437835Specdb::MsMs440711Specdb::MsMs444959Specdb::MsMs444960Specdb::MsMs444961Specdb::MsMs444962Specdb::MsMs444963Specdb::MsMs445313Specdb::MsMs445314Specdb::MsMs445363