
 tetrahydropalmatine

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.3891   -0.6643   -0.5156 C   0  0  0  0  0
    2.6466    0.4979   -0.1685 O   0  0  0  0  0
    3.2684    1.7020   -0.3749 C   0  0  0  0  0
    2.8553    2.7945    0.4108 C   0  0  0  0  0
    3.5197    4.0362    0.3201 C   0  0  0  0  0
    4.5315    4.2040   -0.6391 C   0  0  0  0  0
    5.2738    5.5112   -0.7533 C   0  0  0  0  0
    4.5935    6.6852   -0.0065 C   0  0  0  0  0
    5.5749    7.8468    0.1081 C   0  0  0  0  0
    5.8574    8.6410   -1.0175 C   0  0  0  0  0
    6.7782    9.6924   -0.9439 C   0  0  0  0  0
    7.4353    9.9522    0.2724 C   0  0  0  0  0
    7.1508    9.1704    1.3973 C   0  0  0  0  0
    6.2345    8.1105    1.3201 C   0  0  0  0  0
    5.8947    7.3209    2.5625 C   0  0  0  0  0
    5.0974    6.0383    2.2812 C   0  0  0  0  0
    4.0362    6.3078    1.3070 N   0  0  0  0  0
    3.0764    5.2017    1.1782 C   0  0  0  0  0
    8.2981   11.0205    0.2872 O   0  0  0  0  0
    9.3493   10.9667    1.2412 C   0  0  0  0  0
    7.1105   10.5101   -1.9962 O   0  0  0  0  0
    6.5037   10.2469   -3.2526 C   0  0  0  0  0
    4.8999    3.1301   -1.4584 C   0  0  0  0  0
    4.2724    1.8898   -1.3270 C   0  0  0  0  0
    1.8569    2.7124    1.3551 O   0  0  0  0  0
    0.6411    2.1479    0.8666 C   0  0  0  0  0
    2.9138   -1.5224   -0.0291 H   0  0  0  0  0
    4.4237   -0.6120   -0.1566 H   0  0  0  0  0
    3.3561   -0.8328   -1.5972 H   0  0  0  0  0
    6.2902    5.3490   -0.3684 H   0  0  0  0  0
    5.3725    5.7741   -1.8150 H   0  0  0  0  0
    3.7464    7.0390   -0.6119 H   0  0  0  0  0
    5.3366    8.4200   -1.9432 H   0  0  0  0  0
    7.6107    9.3866    2.3561 H   0  0  0  0  0
    5.3039    7.9719    3.2199 H   0  0  0  0  0
    6.8153    7.0551    3.0956 H   0  0  0  0  0
    5.7731    5.2439    1.9411 H   0  0  0  0  0
    4.6696    5.6980    3.2324 H   0  0  0  0  0
    2.1579    5.6041    0.7310 H   0  0  0  0  0
    2.7984    4.8567    2.1816 H   0  0  0  0  0
   10.0552   11.7702    1.0053 H   0  0  0  0  0
    9.8932   10.0166    1.1838 H   0  0  0  0  0
    8.9746   11.1463    2.2545 H   0  0  0  0  0
    6.8871   10.9794   -3.9688 H   0  0  0  0  0
    5.4174   10.3703   -3.2008 H   0  0  0  0  0
    6.7731    9.2513   -3.6196 H   0  0  0  0  0
    5.6889    3.2505   -2.1978 H   0  0  0  0  0
    4.5882    1.0872   -1.9849 H   0  0  0  0  0
   -0.1853    2.6519    1.3766 H   0  0  0  0  0
    0.5902    1.0869    1.1266 H   0  0  0  0  0
    0.5025    2.2925   -0.2107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5 18  1  0  0  0
  5  6  2  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
tetrahydropalmatine

>  <PubChem CID>
72301

>  <Formula>
C21H25NO4

>  <Molecular Weight>
355.434000

>  <IUPAC Name>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

>  <Isomeric SMILES>
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

>  <InChI Std. ID>
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

>  <InChI Key>
AEQDJSLRWYMAQI-KRWDZBQOSA-N

