113-42-8 (甲麦角新碱,Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-)

CAS号:
113-42-8
中文名称:
甲麦角新碱
英文名称:
Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-
分子式:
C20H25N3O2
分子量:
339.431404829025

甲麦角新碱(113-42-8)名称与标识符

名称

中文别名:
甲麦角新碱;甲基麦角新碱;
英文别名:
METHYLERGOMETRINE MALEATE;Methylergometrine maleate,[8β(S)]-9,10-Didehydro-N-[1-(hydroxymethyl)propyl]-6-methylergoline-8-carboxamidemaleate;Methylergobasine;Methylergobrevin;Methylergometrin;methylergometrine;Prestwick_727;N-[alpha-(Hydroxymethyl)propyl]-D-lysergamide;Partergin;METHYLERGONOVINE;9,10-Didehydo-N-[(S)-1-(hydroxymethyl)propyl]-6-methylergoline-8β-carboxamide;Ergoline-8-carboxaMide,9,10-didehydro-N-[(1S)-1-(hydroxyMethyl)propyl]-6-Methyl-, (8b)-;BSPBio_000527;9,10-Didehydro-N-(1-(hydroxymethyl)-propyl)-D-lysergamide;GTPL150;Metilergometrinio [INN-Spanish];KBio1_000357;DTXSID1023283;DB00353;H8D;Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methyl-;NCGC00024646-02;D-Lysergic acid-(+)-butanolamide-(2);ME 277;BPBio1_000581;(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide;Methylergometrine [INN:BAN];CHEBI:92607;NCGC00017258-08;CHEMBL1201356;NCGC00017258-05;Spectrum_000263;IDI1_000357;KBio2_005879;(8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide;DTXCID303283;Q424477;Ergotyl (TN);(8.BETA.)-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-9,10-DIDEHYDROERGOLINE-8-CARBOXAMIDE;D-lysergic acid 1-butanolamide;KBioSS_000743;Methergen;Basofortina;ERGOMETRINE MALEATE IMPURITY D [EP IMPURITY];Lysergic acid butanolamide;NCGC00017258-04;Ergotyl;SDCCGSBI-0050771.P005;CCG-204878;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;W53L6FE61V;HSDB 3364;BRD-K34685430-001-01-1;Metilergometrinio;Biomol-NT_000154;G02AB01;Spectrum2_000613;Tox21_110809;METHYLERGONOVINE [MI];Lopac0_000794;METHYLERGONOVINE [VANDF];Metilergometrinio (INN-Spanish);BSPBio_002023;Methylergobasin;Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-;DivK1c_000357;Spectrum3_000502;UNII-W53L6FE61V;Metilergometrina [DCIT];DTXSID00904978;Prestwick3_000374;9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide;D-Lysergic acid-dl-hydroxybutylamide-2;D08207;SCHEMBL78176;BRD-K34685430-050-06-7;113-42-8;Methylergonovin;AB00514664;KBio2_003311;Methylergometrinum (INN-Latin);(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide;Lysergamide, N-((S)-1-(hydroxymethyl)propyl)-;KBio2_000743;KBio3_001523;Methylergometrine (INN);NCGC00017258-12;9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide;EINECS 204-027-0;Metilergometrina;D-LYSERGIC ACID-D-1-HYDROXYBUTYLAMIDE-2;N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide;Methergine;NINDS_000357;Spectrum5_001879;METHYLERGOMETRINE [WHO-DD];CAS-113-42-8;BPBio1_000442;Ergometrine, methyl-;AB00053497_03;EN300-6481358;(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide;BRD-K34685430-050-04-2;METHYLERGOMETRINE [INN];NS00023683;METHYLERGOMETRINE [HSDB];SPBio_000546;NCGC00017258-03;ERGOLINE-8BETA-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-;Methylergometrinum [INN-Latin];9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide;(8BETA)-9,10-DIDEHYDRO-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYLERGOLINE-8-CARBOXAMIDE;NCGC00017258-06;SBI-0050771.P004;Tox21_110809_1;NCGC00024646-03;BDBM50330860;Methylergometrinum;BRD-K34685430-050-11-7;Methergin;UNBRKDKAWYKMIV-QWQRMKEZSA-N;BRD-K34685430-050-12-5;DA-75495;

标识符

InChIKey:
UNBRKDKAWYKMIV-QWQRMKEZSA-N
Inchi:
1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
SMILES:
O=C([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)N[C@H](CO)CC

甲麦角新碱(113-42-8)物化性质

实验特性

  • LogP : 2.25350
  • PSA : 68.36000
  • 折射率 : 1.6650 (estimate)
  • 沸点 : 475.4°C (rough estimate)
  • 熔点 : 172-173 ºC (分解)
  • 蒸气压 : 0.0±2.0 mmHg at 25°C
  • 闪点 : 339.9±31.5 °C
  • 溶解度 : Very 微溶 (0.31 g/L) (25 ºC),
  • 比旋光度 : D20 -45° (c = 0.4 in pyridine)
  • 密度 : 1.28±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 339.19500
  • 氢键供体数量 : 3
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 4
  • 同位素质量 : 339.19467705g/mol
  • 重原子数量 : 25
  • 复杂度 : 549
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 68.4Ų

甲麦角新碱(113-42-8)国际标准相关数据

EINECS:

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甲麦角新碱(113-42-8)参考资料

Reaxys RN:
PubChem CID: