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2-METHYLVERATRALDEHYDE
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ID: BP-10470
Supplier:BroadPharm SMILES:c1(c(c(ccc1OC)C=O)C)OC FORMULA: C10H12O3
MASS: 180.2005
EXACT MASS: 180.0786442
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4264 0.0000
C 3 2.4750 1.4337 0.0000
C 4 1.4375 2.4823 2.8622 0.0000
C 5 2.8622 2.4864 1.4375 2.4750 0.0000
C 6 2.4858 2.8750 2.4900 1.4285 1.4357 0.0000
O 7 4.2901 2.8637 2.4807 5.1626 3.7949 4.9707
C 8 3.7810 2.4792 1.4301 4.2922 2.4843 3.7963
O 9 1.4337 2.4750 3.7852 2.4864 4.2959 3.7936
O 10 2.4900 3.7936 4.2979 1.4357 3.7859 2.4750
C 11 2.4786 1.4333 2.4828 3.7936 3.7963 4.3083
C 12 2.4792 3.7810 4.9542 2.8658 5.1585 4.2943
C 13 2.8658 4.2922 5.1585 2.4792 4.9542 3.7818
O 7 C 8 O 9 O 10 C 11 C 12
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O 7 0.0000
C 8 1.4333 0.0000
O 9 5.1574 4.9542 0.0000
O 10 6.5655 5.7280 2.8750 0.0000
C 11 2.4792 2.8637 2.8601 4.9686 0.0000
C 12 6.5544 6.2330 1.4301 2.4879 4.2901 0.0000
C 13 7.1559 6.5557 2.4843 1.4321 5.1626 1.4375
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.1684573057
C 2 0.0183432288
C 3 0.0413586505
C 4 0.1720677528
C 5 0.0062873189
C 6 0.0401296898
O 7 -0.2831541003
C 8 0.2339382962
O 9 -0.4686919269
O 10 -0.4683821702
C 11 0.0344203757
C 12 0.2526051678
C 13 0.2526204110
BOND ANGLES
5 3 2 Car Car Car 119.993
3 2 1 Car Car Car 119.845
2 3 5 Car Car Car 119.993
3 5 6 Car Car Car 120.135
TORSION ANGLES
3 2 1 4 0.026
3 2 1 9 179.974
11 2 1 4 179.974
11 2 1 9 0.026
8 3 2 1 179.974
8 3 2 11 0.026
5 3 2 1 0.026
5 3 2 11 179.974
6 4 1 2 0.026
6 4 1 9 179.974
10 4 1 2 179.974
10 4 1 9 0.026
3 5 6 4 0.026
5 6 4 1 0.026
5 6 4 10 179.974
7 8 3 2 0.026
7 8 3 5 179.974
12 9 1 2 179.974
12 9 1 4 0.026
13 10 4 1 0.026
13 10 4 6 179.974
2 3 5 6 0.026
8 3 5 6 179.974
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