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72-33-3

美雌醇(72-33-3)核磁图(1HNMR)

产品名称:美雌醇

CAS:72-33-3

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

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    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
    

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in CDCl3

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KBr disc

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nujol mull

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