D-TUBOCURARINE CHLORIDE(57-94-3) IR1

Molecular FormulaC37H41N2O6.ClH.Cl

Molecular Weight681.65

InChIInChI=1/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/s3

InChIKey GXFZCDMWGMFGFL-KMBPXLAGNA-N

SmilesC12=C3CC[N+](C)(C)[C@@H]1CC1=CC=C(O)C(OC4=C(OC)C=C5CCN(C)[C@H](C5=C4)CC4=CC=C(C=C4)OC2=C(O)C(OC)=C3)=C1.Cl.[Cl-] |&1:7,26,r|

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IR1

IR2

Mass

MS-IW-1435          
(+)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium chloride hydrochloride
C37H41ClN2O6 HCl 5H2O(Mass of molecular ion:    680)

   Source Temperature: 210 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      36.0       7.9
      38.0       2.7
      42.0       2.2
      50.0       4.5
      52.0       1.5
      58.0      11.4
      59.0       1.2
     132.0       2.0
     133.0       1.1
     144.0       1.0
     145.0       2.4
     146.0       1.9
     148.0       1.6
     160.0       1.4
     161.0       3.3
     162.0       4.6
     174.0       3.5
     175.0       1.7
     176.0       3.0
     177.0       1.8
     178.0       1.1
     189.0       1.4
     190.0       5.6
     191.0       6.8
     192.0       5.1
     249.0       1.1
     266.0       5.0
     267.0       1.4
     281.0       1.6
     282.0       2.4
     283.0       1.3
     294.0       2.0
     295.0       6.3
     296.0      13.6
     297.0      19.1
     298.0     100.0
     299.0      19.8
     300.0       2.6
     312.0       2.6
     385.0       1.5
     473.0       1.8
     550.0       3.1
     551.0       1.2
     562.0       2.3
     563.0       2.3
     564.0       3.6
     565.0       1.6
     577.0       1.1
     578.0       1.0
     579.0       1.7
     592.0       1.4
     593.0      15.3
     594.0      29.0
     595.0      10.6
     596.0       2.4
     607.0       2.3
     608.0       5.6
     609.0       2.1

KBr disc

nujol mull

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