
 7alpha-NHMe-ginkgolide B

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.1931    0.4484   -1.2082 C   0  0  0  0  0
    5.1752    1.4038   -0.5505 C   0  0  0  0  0
    4.9396    1.5447    0.9350 C   0  0  0  0  0
    4.6039    0.6558    1.6991 O   0  0  0  0  0
    5.2923    2.8014    1.3506 O   0  0  0  0  0
    5.6239    3.5871    0.2109 C   0  0  0  0  0
    5.0864    2.8543   -1.0162 C   0  0  0  0  0
    5.9977    3.4247   -2.1433 C   0  0  0  0  0
    5.4917    4.8236   -2.4982 C   0  0  0  0  0
    4.4018    5.0822   -2.9837 O   0  0  0  0  0
    6.4185    5.7543   -2.1529 O   0  0  0  0  0
    7.6611    5.0892   -2.0303 C   0  0  0  0  0
    7.3910    3.6628   -1.5213 C   0  0  0  0  0
    7.1536    3.7016    0.0022 C   0  0  0  0  0
    7.8724    2.6901    0.6660 O   0  0  0  0  0
    8.3816    2.7252   -2.2993 C   0  0  0  0  0
    9.3374    3.7714   -3.0765 C   0  0  0  0  0
    8.4229    4.9896   -3.3668 C   0  0  0  0  0
    7.6638    4.7942   -4.5943 N   0  0  0  0  0
    7.1632    6.0220   -5.1935 C   0  0  0  0  0
   10.4306    3.4820   -4.2145 C   0  0  0  0  0
   11.6438    2.6924   -3.6631 C   0  0  0  0  0
    9.9456    2.7774   -5.4950 C   0  0  0  0  0
   11.0440    4.8414   -4.6771 C   0  0  0  0  0
    9.2010    1.5126   -1.8580 C   0  0  0  0  0
    9.1065    0.6420   -3.1440 C   0  0  0  0  0
    9.7903   -0.3375   -3.3915 O   0  0  0  0  0
    8.0680    1.1013   -3.9411 O   0  0  0  0  0
    7.3533    1.8639   -3.0220 C   0  0  0  0  0
    6.2120    2.6474   -3.3331 O   0  0  0  0  0
    8.6310    0.7445   -0.8132 O   0  0  0  0  0
    3.6976    3.1626   -1.1887 O   0  0  0  0  0
    4.3061    0.4601   -2.2970 H   0  0  0  0  0
    3.1534    0.6885   -0.9611 H   0  0  0  0  0
    4.3703   -0.5766   -0.8628 H   0  0  0  0  0
    6.1816    0.9948   -0.6119 H   0  0  0  0  0
    5.1639    4.5766    0.3193 H   0  0  0  0  0
    8.2823    5.6502   -1.3201 H   0  0  0  0  0
    7.4926    4.6434    0.4479 H   0  0  0  0  0
    7.5247    2.6111    1.5776 H   0  0  0  0  0
    9.9822    4.1261   -2.2506 H   0  0  0  0  0
    9.0263    5.9001   -3.4614 H   0  0  0  0  0
    6.9310    4.0845   -4.5450 H   0  0  0  0  0
    7.9788    6.7223   -5.4004 H   0  0  0  0  0
    6.4183    6.5239   -4.5720 H   0  0  0  0  0
    6.6904    5.7868   -6.1522 H   0  0  0  0  0
   12.0135    3.1296   -2.7292 H   0  0  0  0  0
   12.4777    2.7012   -4.3759 H   0  0  0  0  0
   11.4252    1.6410   -3.4849 H   0  0  0  0  0
    8.9943    3.1605   -5.8650 H   0  0  0  0  0
    9.8572    1.6977   -5.3764 H   0  0  0  0  0
   10.6715    2.9114   -6.3075 H   0  0  0  0  0
   10.3314    5.4406   -5.2522 H   0  0  0  0  0
   11.9117    4.6891   -5.3309 H   0  0  0  0  0
   11.3863    5.4329   -3.8203 H   0  0  0  0  0
   10.2291    1.7647   -1.5963 H   0  0  0  0  0
    6.9043    1.0957   -2.3898 H   0  0  0  0  0
    9.2382   -0.0001   -0.6352 H   0  0  0  0  0
    3.5060    3.4037   -2.1195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
7alpha-NHMe-ginkgolide B

>  <PubChem CID>
73755019

>  <Formula>
C21H27NO10

>  <Molecular Weight>
453.444000

>  <IUPAC Name>


>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5NC)C(C)(C)C)C(C(=O)OC6O4)O)O

>  <Isomeric SMILES>
CC1C(=O)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)O)C([C@@H]5NC)C(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C21H27NO10/c1-6-13(25)29-12-9(23)19-11-7(22-5)8(17(2,3)4)18(19)10(24)14(26)31-16(18)32-21(19,15(27)30-11)20(6,12)28/h6-12,16,22-24,28H,1-5H3/t6?,7-,8?,9?,10-,11?,12-,16?,18?,19?,20+,21-/m0/s1

>  <InChI Key>
IFVRBXXBLQUPAA-WOBCBQRJSA-N

