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Acetosyringone |
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ID: API-45817 CAS:2478-38-8 Supplier:APIchem SMILES:O(c1cc(cc(OC)c1O)C(=O)C)C ChemMol.com FORMULA: C10H12O4
MASS: 196.1999
EXACT MASS: 196.0735589
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 3.4641 0.0000
O 3 2.0000 2.0000 0.0000
O 4 4.3589 3.6055 4.5826 0.0000
C 5 2.6458 2.6457 3.0000 1.7320 0.0000
C 6 1.0000 2.6458 1.7321 3.4641 1.7321 0.0000
C 7 2.6458 1.0000 1.7320 3.0000 1.7320 1.7321
C 8 3.0000 1.7320 2.6457 2.0000 1.0000 2.0000
C 9 1.7320 3.0000 2.6458 2.6458 1.0001 1.0000
C 10 1.7321 1.7320 1.0000 3.6055 2.0000 1.0001
C 11 3.4641 3.4641 4.0000 1.0000 1.0000 2.6458
C 12 3.6055 4.3589 4.5826 1.7321 1.7321 3.0000
C 13 1.0000 4.3589 3.0000 4.5826 3.0000 1.7320
C 14 4.3590 1.0001 3.0000 3.4641 3.0000 3.4642
H 15 3.6200 1.8397 3.1407 1.7732 1.4157 2.6200
H 16 1.8397 3.6200 3.1408 2.8292 1.4158 1.4158
H 17 3.0148 4.1517 4.1339 2.1115 1.5201 2.4825
H 18 3.8242 4.9340 5.0104 2.2901 2.2901 3.3533
H 19 4.2047 4.6403 5.0675 1.5201 2.1114 3.5505
H 20 2.6200 1.7732 0.6200 4.8212 3.3533 2.2901
H 21 1.1766 4.6402 3.0634 5.1724 3.5505 2.1114
H 22 1.6199 4.9339 3.6200 4.8212 3.3533 2.2900
H 23 1.1766 4.1517 3.0634 4.0019 2.4825 1.5200
H 24 4.1518 1.1766 3.0634 2.8442 2.4825 3.1996
H 25 4.9340 1.6200 3.6200 3.5192 3.3533 4.0131
H 26 4.6403 1.1767 3.0634 4.0841 3.5505 3.8122
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 1.7321 0.0000
C 10 1.0000 1.7320 1.7321 0.0000
C 11 2.6457 1.7320 1.7321 3.0000 0.0000
C 12 3.4641 2.6458 2.0000 3.6056 1.0001 0.0000
C 13 3.4641 3.6055 2.0000 2.6458 3.6056 3.4641
C 14 1.7321 2.0000 3.6056 2.6458 3.6056 4.5827
H 15 1.4158 0.6200 2.2901 2.2900 1.8396 2.8292
H 16 2.6200 2.2901 0.6200 2.2901 1.8397 1.7732
H 17 3.1995 2.5121 1.4956 3.1880 1.1767 0.6200
H 18 4.0130 3.2380 2.3716 4.0601 1.6200 0.6200
H 19 3.8121 2.9083 2.5558 4.0750 1.1766 0.6200
H 20 1.8397 2.8292 3.1408 1.4158 4.3433 5.0104
H 21 3.8121 4.0750 2.5557 2.9083 4.2047 4.0840
H 22 4.0130 4.0601 2.3715 3.2380 3.8242 3.5191
H 23 3.1995 3.1879 1.4955 2.5121 3.0148 2.8441
H 24 1.5201 1.4956 3.1880 2.5121 3.0148 4.0020
H 25 2.2901 2.3716 4.0602 3.2380 3.8242 4.8213
H 26 2.1115 2.5558 4.0751 2.9083 4.2047 5.1725
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.1962 0.0000
H 15 4.2100 1.7733 0.0000
H 16 1.7732 4.2101 2.8059 0.0000
H 17 2.8441 4.5068 2.8250 1.1752 0.0000
H 18 3.5191 5.1928 3.4457 2.0000 0.8768 0.0000
H 19 4.0840 4.7391 2.9659 2.3825 1.2399 0.8768
H 20 3.6200 2.7431 3.2380 3.6739 4.6037 5.4752
H 21 0.6200 5.5323 4.6900 2.3825 3.4641 4.1309
H 22 0.6200 5.7415 4.6468 2.0000 2.9109 3.4641
H 23 0.6200 4.9156 3.7711 1.1752 2.2241 2.9109
H 24 4.9156 0.6200 1.1753 3.7712 3.9637 4.6167
H 25 5.7415 0.6200 2.0000 4.6469 4.8189 5.4400
H 26 5.5323 0.6200 2.3826 4.6901 5.0676 5.7779
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 5.4575 0.0000
H 21 4.7040 3.6727 0.0000
H 22 4.1308 4.2400 0.8768 0.0000
H 23 3.4641 3.6727 1.2399 0.8768 0.0000
H 24 4.1339 2.9282 5.3060 5.4278 4.5762 0.0000
H 25 4.9028 3.3533 6.1022 6.2700 5.4278 0.8768
H 26 5.3476 2.6914 5.8162 6.1022 5.3060 1.2399
H 25 H 26
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H 25 0.0000
H 26 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4913095361
O 2 -0.4913095361
O 3 -0.5008972872
O 4 -0.2923527354
C 5 0.0242536807
C 6 0.1656387982
C 7 0.1656387982
C 8 -0.0056009059
C 9 -0.0056009059
C 10 0.2010478597
C 11 0.1603444092
C 12 -0.0014068144
C 13 0.0789648159
C 14 0.0789648159
H 15 0.0662238488
H 16 0.0662238488
H 17 0.0309315333
H 18 0.0309315333
H 19 0.0309315333
H 20 0.2924094926
H 21 0.0659954588
H 22 0.0659954588
H 23 0.0659954588
H 24 0.0659954588
H 25 0.0659954588
H 26 0.0659954588
BOND ANGLES
13 1 6 C3 O3 Car 119.999
1 6 9 O3 Car Car 120.001
1 6 10 O3 Car Car 120.001
6 1 13 Car O3 C3 119.999
1 13 21 O3 C3 HC 90.001
1 13 22 O3 C3 HC 179.974
1 13 23 O3 C3 HC 89.999
14 2 7 C3 O3 Car 120.001
2 7 8 O3 Car Car 120.001
2 7 10 O3 Car Car 119.999
7 2 14 Car O3 C3 120.001
2 14 24 O3 C3 HC 89.996
2 14 25 O3 C3 HC 179.974
2 14 26 O3 C3 HC 90.004
20 3 10 HO O3 Car 120.002
10 3 20 Car O3 HO 120.002
9 5 8 Car Car Car 120.001
5 8 15 Car Car HC 119.998
11 5 8 C2 Car Car 120.001
5 8 15 Car Car HC 119.998
8 5 9 Car Car Car 120.001
5 9 16 Car Car HC 120.000
11 5 9 C2 Car Car 119.998
5 9 16 Car Car HC 120.000
8 5 11 Car Car C2 120.001
5 11 12 Car C2 C3 119.998
9 5 11 Car Car C2 119.998
5 11 12 Car C2 C3 119.998
10 6 9 Car Car Car 119.998
6 9 16 Car Car HC 120.002
9 6 10 Car Car Car 119.998
10 7 8 Car Car Car 120.001
7 8 15 Car Car HC 120.002
8 7 10 Car Car Car 120.001
18 12 17 HC C3 HC 90.000
19 12 17 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
19 12 18 HC C3 HC 90.000
17 12 19 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
22 13 21 HC C3 HC 90.000
23 13 21 HC C3 HC 179.974
21 13 22 HC C3 HC 90.000
23 13 22 HC C3 HC 90.000
21 13 23 HC C3 HC 179.974
22 13 23 HC C3 HC 90.000
25 14 24 HC C3 HC 90.000
26 14 24 HC C3 HC 179.974
24 14 25 HC C3 HC 90.000
26 14 25 HC C3 HC 90.000
24 14 26 HC C3 HC 179.974
25 14 26 HC C3 HC 90.000
TORSION ANGLES
13 1 6 9 0.026
13 1 6 10 179.974
6 1 13 21 179.974
6 1 13 22 0.026
6 1 13 23 0.026
14 2 7 8 0.026
14 2 7 10 179.974
7 2 14 24 0.026
7 2 14 25 0.026
7 2 14 26 179.974
20 3 10 6 179.974
20 3 10 7 0.026
9 5 8 7 0.026
9 5 8 15 179.974
11 5 8 7 179.974
11 5 8 15 0.026
8 5 9 6 0.026
8 5 9 16 179.974
11 5 9 6 179.974
11 5 9 16 0.026
8 5 11 4 0.026
8 5 11 12 179.974
9 5 11 4 179.974
9 5 11 12 0.026
1 6 9 5 179.974
1 6 9 16 0.026
10 6 9 5 0.026
10 6 9 16 179.974
1 6 10 3 0.026
1 6 10 7 179.974
9 6 10 3 179.974
9 6 10 7 0.026
2 7 8 5 179.974
2 7 8 15 0.026
10 7 8 5 0.026
10 7 8 15 179.974
2 7 10 3 0.026
2 7 10 6 179.974
8 7 10 3 179.974
8 7 10 6 0.026
4 11 12 17 179.974
4 11 12 18 0.026
4 11 12 19 0.026
5 11 12 17 0.026
5 11 12 18 179.974
5 11 12 19 179.974
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