
 beta-Narcotine

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.1796    0.0957    0.6385 C   0  0  0  0  0
    2.2651    0.4347   -0.2810 N   0  0  0  0  0
    3.1923    1.3752    0.3544 C   0  0  0  0  0
    4.4398    1.6342   -0.4873 C   0  0  0  0  0
    5.1759    0.3357   -0.6629 C   0  0  0  0  0
    6.5718    0.3094   -0.7107 C   0  0  0  0  0
    7.1832   -0.9145   -0.8587 C   0  0  0  0  0
    6.4710   -2.0928   -0.9481 C   0  0  0  0  0
    5.0837   -2.1050   -0.9108 C   0  0  0  0  0
    4.4216   -0.8607   -0.7927 C   0  0  0  0  0
    2.8928   -0.7749   -0.9037 C   0  0  0  0  0
    2.5066   -0.8850   -2.4282 C   0  0  0  0  0
    1.0404   -0.8510   -2.6720 C   0  0  0  0  0
    0.6894    0.3896   -3.1773 C   0  0  0  0  0
   -0.6349    0.7933   -3.3339 C   0  0  0  0  0
   -1.6232   -0.1416   -2.9754 C   0  0  0  0  0
   -1.2565   -1.4425   -2.5574 C   0  0  0  0  0
    0.0816   -1.8021   -2.3895 C   0  0  0  0  0
   -2.9475    0.2006   -3.0873 O   0  0  0  0  0
   -3.7931   -0.3127   -2.0595 C   0  0  0  0  0
   -0.8021    2.0616   -3.8058 O   0  0  0  0  0
   -2.0847    2.6622   -3.7634 C   0  0  0  0  0
    1.9208    1.1312   -3.4602 C   0  0  0  0  0
    2.0514    2.2386   -3.9373 O   0  0  0  0  0
    2.9572    0.2900   -3.1474 O   0  0  0  0  0
    4.2732   -3.2031   -1.0103 O   0  0  0  0  0
    4.8819   -4.4798   -0.8523 C   0  0  0  0  0
    7.3084   -3.1591   -1.1000 O   0  0  0  0  0
    8.5957   -2.5165   -1.1479 C   0  0  0  0  0
    8.5296   -1.0979   -0.9379 O   0  0  0  0  0
    0.6627    1.0033    0.9715 H   0  0  0  0  0
    1.5441   -0.4392    1.5223 H   0  0  0  0  0
    0.4216   -0.5254    0.1544 H   0  0  0  0  0
    3.4946    1.0047    1.3436 H   0  0  0  0  0
    2.6779    2.3312    0.5120 H   0  0  0  0  0
    5.0719    2.3629    0.0342 H   0  0  0  0  0
    4.1838    2.0557   -1.4660 H   0  0  0  0  0
    7.1613    1.2179   -0.6414 H   0  0  0  0  0
    2.4896   -1.6571   -0.3866 H   0  0  0  0  0
    2.9537   -1.7602   -2.9127 H   0  0  0  0  0
   -2.0151   -2.1919   -2.3474 H   0  0  0  0  0
    0.3509   -2.7874   -2.0224 H   0  0  0  0  0
   -4.6625    0.3482   -1.9780 H   0  0  0  0  0
   -3.2985   -0.3292   -1.0809 H   0  0  0  0  0
   -4.1523   -1.3098   -2.3299 H   0  0  0  0  0
   -1.9677    3.7090   -4.0605 H   0  0  0  0  0
   -2.4985    2.6579   -2.7503 H   0  0  0  0  0
   -2.7611    2.1957   -4.4862 H   0  0  0  0  0
    5.4749   -4.5361    0.0667 H   0  0  0  0  0
    5.4732   -4.7400   -1.7354 H   0  0  0  0  0
    4.0803   -5.2195   -0.7664 H   0  0  0  0  0
    9.2374   -2.9575   -0.3772 H   0  0  0  0  0
    9.0460   -2.7074   -2.1297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 30  1  0  0  0
  7  8  2  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
beta-Narcotine

>  <PubChem CID>
31411

>  <Formula>
C22H23NO7

>  <Molecular Weight>
413.426000

>  <IUPAC Name>
(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

>  <Isomeric SMILES>
CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

>  <InChI Std. ID>
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1

>  <InChI Key>
AKNNEGZIBPJZJG-QZTJIDSGSA-N

