
 Norbinaltorphimine (norBNI)

 92104  0  0  0  0  0  0  0  0999 V2000
    7.0132   -6.6104    1.5835 C   0  0  0  0  0
    5.9285   -6.8596    2.5843 C   0  0  0  0  0
    5.7949   -5.7100    1.6082 C   0  0  0  0  0
    5.9955   -4.2632    2.0318 C   0  0  0  0  0
    4.6898   -3.4555    2.0012 N   0  0  0  0  0
    3.8420   -4.2120    3.0509 C   0  0  0  0  0
    4.1582   -3.4134    4.2469 C   0  0  0  0  0
    4.4298   -2.1307    3.4938 C   0  0  0  0  0
    6.2025   -1.6931    3.0358 C   0  0  0  0  0
    6.7368   -1.8441    1.3662 C   0  0  0  0  0
    5.8721   -2.2185    0.1928 C   0  0  0  0  0
    4.0806   -2.5351    0.1404 C   0  0  0  0  0
    3.3438   -2.2792    1.8659 C   0  0  0  0  0
    4.4377   -1.4929    1.8909 C   0  0  0  0  0
    3.7710    0.0039    2.7259 C   0  0  0  0  0
    4.1122    0.0957    4.1989 C   0  0  0  0  0
    4.6351   -1.1049    4.5373 C   0  0  0  0  0
    5.9232   -1.1169    5.1117 C   0  0  0  0  0
    6.3381   -0.0422    5.8737 C   0  0  0  0  0
    5.5493    1.1116    5.8574 C   0  0  0  0  0
    4.4768    1.2171    4.9391 C   0  0  0  0  0
    7.5585   -0.0238    6.4711 O   0  0  0  0  0
    6.9083   -1.8246    4.2983 O   0  0  0  0  0
    2.0580   -1.7284    1.8564 O   0  0  0  0  0
    6.6862   -2.4181   -0.8800 N   0  0  0  0  0
    7.9676   -2.0952   -0.5137 C   0  0  0  0  0
    7.9999   -1.5473    0.7726 C   0  0  0  0  0
    9.2429   -0.8785    1.3405 C   0  0  0  0  0
   10.4983   -1.5539    0.7416 C   0  0  0  0  0
   11.9128   -0.8865    0.9829 C   0  0  0  0  0
   13.0478   -1.9005    0.4822 C   0  0  0  0  0
   12.6349   -2.8478   -0.6364 C   0  0  0  0  0
   11.3583   -2.7251   -1.1707 C   0  0  0  0  0
   10.3941   -1.6572   -0.8135 C   0  0  0  0  0
    9.1198   -2.2466   -1.4447 C   0  0  0  0  0
    9.3343   -3.6493   -1.7749 O   0  0  0  0  0
   10.7052   -3.7961   -1.7405 C   0  0  0  0  0
   11.3918   -4.9585   -2.0177 C   0  0  0  0  0
   12.7421   -5.0439   -1.6758 C   0  0  0  0  0
   13.3585   -4.0011   -0.9559 C   0  0  0  0  0
   10.7646   -6.0406   -2.5536 O   0  0  0  0  0
   10.6496   -0.3114   -1.5151 C   0  0  0  0  0
   11.9197    0.3984   -1.0854 C   0  0  0  0  0
   12.0174    0.4828    0.3736 N   0  0  0  0  0
   13.2590    1.1680    0.7953 C   0  0  0  0  0
   13.3870    2.5860    0.2936 C   0  0  0  0  0
   13.1182    3.7753    1.1804 C   0  0  0  0  0
   14.5313    3.4335    0.7976 C   0  0  0  0  0
   10.5399   -2.8488    1.4135 O   0  0  0  0  0
    7.1188   -7.3045    0.7581 H   0  0  0  0  0
    7.9575   -6.2195    1.9504 H   0  0  0  0  0
    5.2895   -7.7225    2.4370 H   0  0  0  0  0
    6.1399   -6.6376    3.6245 H   0  0  0  0  0
    5.1187   -5.8040    0.7662 H   0  0  0  0  0
    6.7757   -4.0010    1.3291 H   0  0  0  0  0
    6.4505   -4.2362    3.0297 H   0  0  0  0  0
    2.7720   -4.2154    2.7965 H   0  0  0  0  0
    4.0712   -5.2670    3.1968 H   0  0  0  0  0
    5.0208   -3.7976    4.7998 H   0  0  0  0  0
    3.2941   -3.3509    4.9174 H   0  0  0  0  0
    6.2600   -0.5830    2.9088 H   0  0  0  0  0
    3.6400   -1.8098   -0.5604 H   0  0  0  0  0
    3.9223   -3.5631   -0.2133 H   0  0  0  0  0
    4.5868   -0.8972    0.9680 H   0  0  0  0  0
    4.3245    0.8186    2.2328 H   0  0  0  0  0
    2.7124    0.1951    2.5413 H   0  0  0  0  0
    5.8786    1.9888    6.4081 H   0  0  0  0  0
    4.0638    2.1965    4.7139 H   0  0  0  0  0
    7.9860   -0.8679    6.2356 H   0  0  0  0  0
    1.5362   -2.2189    2.5095 H   0  0  0  0  0
    6.3988   -2.7823   -1.7798 H   0  0  0  0  0
    9.2085    0.1876    1.0919 H   0  0  0  0  0
    9.2366   -0.9739    2.4330 H   0  0  0  0  0
   12.0409   -0.7742    2.0684 H   0  0  0  0  0
   13.9699   -1.3926    0.1899 H   0  0  0  0  0
   13.3064   -2.5230    1.3502 H   0  0  0  0  0
    8.8651   -1.7592   -2.3965 H   0  0  0  0  0
   13.2909   -5.9599   -1.8764 H   0  0  0  0  0
   14.3638   -4.1457   -0.5668 H   0  0  0  0  0
    9.8207   -5.8007   -2.6047 H   0  0  0  0  0
   10.6983   -0.4484   -2.6045 H   0  0  0  0  0
    9.7975    0.3571   -1.3288 H   0  0  0  0  0
   12.7980   -0.0866   -1.5278 H   0  0  0  0  0
   11.8607    1.3959   -1.5315 H   0  0  0  0  0
   13.2975    1.1799    1.8915 H   0  0  0  0  0
   14.1484    0.6316    0.4513 H   0  0  0  0  0
   13.2084    2.6893   -0.7683 H   0  0  0  0  0
   12.8164    3.6050    2.2048 H   0  0  0  0  0
   12.6700    4.6515    0.7242 H   0  0  0  0  0
   15.0361    4.0714    0.0786 H   0  0  0  0  0
   15.1854    3.0265    1.5593 H   0  0  0  0  0
    9.7740   -3.3657    1.1018 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 61  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 12 63  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 64  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 23 18  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 67  1  0  0  0
 21 68  1  0  0  0
 22 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 26 35  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 34  1  0  0  0
 29 49  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 44  1  0  0  0
 30 74  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 32 33  2  0  0  0
 32 40  1  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 42  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 78  1  0  0  0
 40 79  1  0  0  0
 41 80  1  0  0  0
 42 43  1  0  0  0
 42 81  1  0  0  0
 42 82  1  0  0  0
 43 44  1  0  0  0
 43 83  1  0  0  0
 43 84  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 85  1  0  0  0
 45 86  1  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 46 87  1  0  0  0
 47 48  1  0  0  0
 47 88  1  0  0  0
 47 89  1  0  0  0
 48 90  1  0  0  0
 48 91  1  0  0  0
 49 92  1  0  0  0
M  END

>  <Chemical Name>
Norbinaltorphimine (norBNI)

>  <PubChem CID>
44326617

>  <Formula>
C40H43N3O6

>  <Molecular Weight>
661.799000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)NC8=C6CC9(C1CC2=C3C9(C8OC3=C(C=C2)O)CCN1CC1CC1)O

>  <Isomeric SMILES>
C1CC1CN2CCC34C5C6=C(CC3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)NC8=C6CC9(C1CC2=C3[C@]9(C8OC3=C(C=C2)O)CCN1CC1CC1)O

>  <InChI Std. ID>
InChI=1S/C40H43N3O6/c44-25-7-5-21-14-28-40(47)16-24-29(35-37(40,30(21)33(25)48-35)9-11-43(28)18-20-3-4-20)23-15-39(46)27-13-22-6-8-26(45)34-31(22)38(39,36(49-34)32(23)41-24)10-12-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27?,28-,35?,36?,37?,38+,39?,40?/m1/s1

>  <InChI Key>
CBCDJVHZCGLUEX-MGVHPQPWSA-N

