Molecule FYI-1003621

A

Molecule Summary:

ID: FYI-1003621
Names: 2,3,9-TRIMETHOXYPTEROCARPAN;
InChIKey: XCRBPIBUMBLGCZ-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)C3COC4=CC(=C(C=C4C3O2)OC)OC

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003621 Edit

Molecule Names: 2,3,9-TRIMETHOXYPTEROCARPAN;

Molecule Structure InChIKey: XCRBPIBUMBLGCZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC1=CC2=C(C=C1)C3COC4=CC(=C(C=C4C3O2)OC)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003621
FYIcenter.com

 41 44  0     1  0  0  0  0  0999 V2000
    6.1621    0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    2.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -1.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -0.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    1.6474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9679    0.6963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6648    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9031   -2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    2.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    0.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    2.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440   -2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623   -2.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0743    0.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250    1.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496    0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003621-3D
FYIcenter.com

 41 44  0     1  0  0  0  0  0999 V2000
   -1.0464   -0.2860    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    2.1453   -1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -1.6577    0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -1.8451   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.4556   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.9909    0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2463    0.9148    1.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1610    1.1181    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.8815   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.5827    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1510    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    1.2015   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.4164   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.3752    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -1.1630    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.8386   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.4049   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.7224    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.8762   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -0.1196   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.1871    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -3.1252   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.5305   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    2.5974    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.2622    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094    3.5460   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    3.5257    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    2.4090   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -0.8599    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -2.1253    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    1.3107   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    0.6188   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -0.6872    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.5035    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -2.0485    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -3.5843   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -3.7722   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -3.0760    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.2881   -3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -2.4543   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -1.6810   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1108👍, 0💬