125-73-5 (右羟吗喃,Morphinan-3-ol,17-methyl-, (9a,13a,14a)-)

CAS号:
125-73-5
中文名称:
右羟吗喃
英文名称:
Morphinan-3-ol,17-methyl-, (9a,13a,14a)-
分子式:
C21H29NO7
分子量:
407.457466840744

右羟吗喃(125-73-5)名称与标识符

名称

中文别名:
右羟吗喃;2-溴-2',3',4',5',6'-五氟苯乙酮;2-溴-2,3,4,5,6-五氟苯乙酮;右啡烷-D3;右美沙芬EP杂质B;右羟吗喃;右啡烷;右美沙芬杂质B;
英文别名:
Morphinan-3-ol,17-methyl-, (9a,13a,14a)-;Dextrorphan;DEXTRORPHAN D-TARTRATE;DEXTRORPHAN-D -TARTRATE;(+)-3-hydroxy-N-methylmorphinan;(+)-N-Methylmorphinan-3-ol;D-3-hydroxy-N-methylmorphinan;Dextro-Dromoran;Dextrorphane;d-Form of levorphanol;d-Levorphanol;O-Demethyl dextromethorphan;Racemorphan;Ro 1-6794;17-Methylmorphinan-3-ol;DextroMethorphan IMpurity B;(+)-dextrorphan;9.alpha.,13.alpha.,14.alpha.-Morphinan-3-ol, 17-methyl-;04B7QNO9WS;DEXTRORPHAN [MART.];Dextrorphan, 1mg/ml in Methanol;Morphinan-3-ol, 17-methyl-, (9alpha,13alpha,14alpha)-;Dextrorphane [INN-French];DEXTRORPHAN [WHO-DD];Destrorfano [DCIT];DTXCID601436721;(+-)-17-Methylmorphinan-3-ol;(4bR,8aS,9R)-11-Methyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epiminoethano)phenanthren-3-ol;Dextrorphane (INN-French);Destrorfano;9-alpha,13-alpha,14-alpha-Morphinan-3-ol, 17-methyl-;BDBM50001000;Levo-Dromoran (Salt/Mix);2H-10,4a-(Iminoethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-11-methyl-, (+)-;CHEBI:29133;Dextrorphanum (INN-Latin);17-METHYL-9.ALPHA.,13.ALPHA.,14.ALPHA.-MORPHINAN-3-OL;DEXTROMETHORPHAN HYDROBROMIDE IMPURITY B (EP IMPURITY);17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol;DEXTROMETHORPHAN HYDROBROMIDE IMPURITY B [EP IMPURITY];Levorphanol d-form;Lemoran (Salt/Mix);(+)-cis-1,3,4,9,10,10a-Hexahydro-11-methyl-2H-10,4a-iminoethanophenanthren-6-ol;CHEMBL1254766;BRN 0088093;Q659468;SCHEMBL115577;Dextrorfano;Dextrorfano (INN-Spanish);LEVORPHANOL D-FORM [MI];DTXSID301014178;(1R,9R,10S)-17-Methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;DEXTRORPHAN [INN];DEXTRORPHAN (MART.);Ent-17-methylmorphinan-3-ol;GTPL9052;9alpha,13alpha,14alpha-Morphinan-3-ol, 17-methyl-;EINECS 204-754-3;MORPHINAN-3-OL, 17-METHYL-, (9.ALPHA.,13.ALPHA.,14.ALPHA.) -;125-73-5;RO-1-6794;Morphinan-3-ol, 17-methyl-, (9.alpha.,13.alpha.,14.alpha.)-;DB14682;Dextrorphanum;NS00009547;Dextrorphanum [INN-Latin];PDSP2_001522;DEXTROMETHORPHAN_met001;Dextrorphan [INN:BAN];UNII-04B7QNO9WS;Dextrorfano [INN-Spanish];4-21-00-01364 (Beilstein Handbook Reference);D-morphan;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;Morphinan, 3-hydroxy-N-methyl, (+)-;

标识符

InChIKey:
RWTWIZDKEIWLKQ-UHFFFAOYSA-N
Inchi:
InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
SMILES:
OC(C(C(C(=O)O)O)O)=O.OC1C=CC2=C(C34CCN(C)C(C2)C3CCCC4)C=1

右羟吗喃(125-73-5)物化性质

实验特性

  • LogP : 0.89570
  • PSA : 138.53000
  • 折射率 : 1.5200 (estimate)
  • 沸点 : 400.62°C (rough estimate)
  • 熔点 : ≥195 °C
  • 溶解度 : saline: soluble(lit.)
  • 颜色与性状 : 白色类白色结晶。
  • 比旋光度 : D20 +56.3° (c = 3 in abs alcohol)
  • 密度 : 0.9711 (rough estimate)

计算特性

  • 精确分子量 : 407.19400
  • 氢键供体数量 : 5
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 3
  • 同位素质量 : 257.177964357g/mol
  • 重原子数量 : 29
  • 复杂度 : 491
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 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 : 2
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 3
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 23.5Ų

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右羟吗喃(125-73-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Stereoselective Interaction Between Tetrahydropalmatine Enantiomers and CYP Enzymes in Human Liver Microsomes
Sun, Si-Yuan; Wang, Yu-Qing; Li, Li-Ping; Wang, Lu; Zeng, Su; et al, Chirality, 2013, 25(1), 43-47

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右羟吗喃(125-73-5)参考资料

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