72-33-3

美雌醇(72-33-3)核磁图(¹HNMR)

分子式:C21H26O2

分子量: 310.43

InChI:InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

InChIKey: IMSSROKUHAOUJS-MJCUULBUSA-N

Smiles:C1=C2C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@]2(C#C)O)=CC(OC)=C1

Mass

MS-NW-8165          
17alpha-ethynyl-1,3,5(10)-estratriene-3,17beta-diol 3-methyl ether
C21H26O2            (Mass of molecular ion:    310)

   Source Temperature: 200 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       2.0
      26.0       2.1
      27.0       1.0
      39.0       1.8
      41.0       3.4
      43.0       1.3
      53.0       2.7
      55.0       2.7
      65.0       1.8
      67.0       2.3
      68.0       1.3
      69.0       1.1
      77.0       3.5
      78.0       1.4
      79.0       2.6
      81.0       2.3
      91.0       7.5
      92.0       1.0
      93.0       2.0
      95.0       1.3
      97.0       1.7
     103.0       2.3
     104.0       1.2
     105.0       2.1
     107.0       2.8
     108.0       1.0
     115.0       8.2
     116.0       2.9
     117.0       3.5
     119.0       1.7
     121.0       6.8
     122.0       2.2
     124.0       2.2
     127.0       2.6
     128.0       5.8
     129.0       5.0
     130.0       1.6
     131.0       3.2
     132.0       1.4
     133.0       1.0
     134.0       4.9
     135.0       3.4
     136.0       3.5
     137.0       1.2
     141.0       3.8
     142.0       1.8
     143.0       2.8
     144.0       4.4
     145.0       5.8
     146.0       3.0
     147.0      18.7
     148.0       2.9
     152.0       1.4
     153.0       1.7
     155.0       1.8
     157.0       1.7
     158.0       7.1
     159.0      13.3
     160.0      18.4
     161.0       6.2
     165.0       1.8
     167.0       1.2
     169.0       1.1
     171.0       9.3
     172.0       7.6
     173.0      20.1
     174.0      31.6
     175.0       5.9
     183.0       1.2
     184.0       3.5
     185.0       5.9
     186.0      16.9
     187.0       7.0
     188.0       1.5
     196.0       1.0
     197.0       2.4
     198.0       2.3
     199.0      17.8
     200.0       7.1
     201.0       1.5
     209.0       1.6
     210.0       1.3
     211.0       3.4
     212.0       2.6
     213.0       5.1
     214.0       4.2
     215.0       1.1
     223.0       1.6
     224.0       2.0
     225.0       5.8
     226.0       2.3
     227.0     100.0
     228.0      18.9
     229.0       4.0
     235.0       1.1
     237.0       1.0
     238.0       1.4
     239.0       1.5
     240.0       3.3
     241.0       1.8
     242.0      18.8
     243.0       3.5
     249.0       1.9
     250.0       1.2
     251.0       1.6
     253.0       3.4
     256.0       1.6
     262.0       1.3
     263.0       1.1
     264.0       3.2
     265.0       1.0
     267.0       1.1
     277.0       1.3
     282.0       2.4
     283.0       1.3
     284.0      29.3
     285.0       6.1
     292.0       1.8
     293.0       1.0
     310.0      63.4
     311.0      14.7
     312.0       1.9