Molecule FYI-1007381

A

Molecule Summary:

ID: FYI-1007381
Names:
InChIKey: SPRXFHBMQQEVDG-ZHACJKMWSA-N
SMILES: COc3cc2oc1cc(OC)c(OC)c(/C=C/C(C)(C)O)c1c(=O)c2c(O)c3C/C=C(C)\\C

Received at FYIcenter.com on: 2024-02-19

Molecule ID: FYI-1007381 Edit

Molecule Structure InChIKey: SPRXFHBMQQEVDG-ZHACJKMWSA-N

Molecule Structure SMILES String: COc3cc2oc1cc(OC)c(OC)c(/C=C/C(C)(C)O)c1c(=O)c2c(O)c3C/C=C(C)\C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007381
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 22  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 25  5  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007381-3D
FYIcenter.com

 63 65  0     0  0  0  0  0  0999 V2000
   -0.1811   -2.4602    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -0.7276    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645   -1.8837   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.8949   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    1.4839   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.3456    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    3.8342    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -0.6337   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.2460   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.2029   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.5991   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.9642    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.3046   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.0192   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    0.5683   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -1.1146    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.3336   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -2.1428   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    0.8783   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    3.5898    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -2.8720    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.1732   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -2.4466    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.1514    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    4.5192    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    3.9303   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    1.5178    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    1.3591    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.8227   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -2.4229   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    2.0306    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    0.4584    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -3.4951    1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -3.1968    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    1.6864   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.3155   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -3.9112    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.3756   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    1.8940    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    4.3874    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    4.3431    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    5.5685    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    4.9703   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    3.3131   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    3.7960   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    2.1944    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    2.1630   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    3.7187    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.2573   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -1.8703   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -0.4039   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.7916   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -2.5008   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -3.4250   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816    2.6542    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    2.6737    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    1.2827    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072    0.3448   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3943   -0.5314    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258    0.8697    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -4.2367    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -3.8507    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   -2.5480    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 47  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 12 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 27  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1154👍, 0💬