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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide |
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ID: BBC/498 Supplier:Aronis SMILES:c1(ccc(cc1)C(C)C(=O)NCCc1ccc(c(c1)OC)OC)CC(C)C FORMULA: C23H31NO3
MASS: 369.4971
EXACT MASS: 369.2303939
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4309 0.8254 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4340 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4327 0.8242 0.0000
C 7 2.4770 2.1854 1.4316 0.8251 1.4345 2.1865
C 8 2.9774 2.4778 1.6524 1.4290 2.1885 2.8617
C 9 2.9756 2.8602 2.1853 1.4290 1.6541 2.4782
N 10 3.7819 3.5986 2.8605 2.1828 2.4791 3.3032
O 11 2.8578 2.9763 2.4771 1.6501 1.4305 2.1852
C 12 0.8249 1.4303 2.1842 2.4769 2.1804 1.4264
C 13 1.4289 2.1845 2.8598 2.9768 2.4719 1.6477
C 14 2.1828 2.8593 3.5978 3.7828 3.2969 2.4728
C 15 1.6500 2.4774 2.9771 2.8603 2.1792 1.4276
C 16 4.1270 3.7834 2.9772 2.4750 2.9795 3.7842
C 17 4.9520 4.5962 3.7832 3.3000 3.7854 4.5969
C 18 5.4123 4.9529 4.1274 3.7806 4.3706 5.1558
C 19 5.1537 4.5950 3.7815 3.5947 4.2908 5.0206
C 20 5.7759 5.1528 4.3652 4.2844 5.0215 5.7172
C 21 6.5500 5.9508 5.1530 5.0170 5.7199 6.4459
C 22 6.7532 6.2297 5.4102 5.1494 5.7769 6.5489
C 23 6.2279 5.7751 4.9497 4.5903 5.1537 5.9494
O 24 7.1948 6.5505 5.7763 5.7149 6.4481 7.1477
O 25 7.5611 7.0496 6.2287 5.9459 6.5493 7.3327
C 26 7.1485 6.4465 5.7176 5.7751 6.5539 7.1960
C 27 7.8678 7.4243 6.5988 6.2239 6.7520 7.5593
C 7 C 8 C 9 N 10 O 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 0.8250 1.4290 0.0000
N 10 1.4289 1.6501 0.8250 0.0000
O 11 1.4290 2.1828 0.8250 1.4290 0.0000
C 12 3.3020 3.7834 3.7816 4.5945 3.5960 0.0000
C 13 3.7826 4.3681 4.1260 4.9509 3.7806 0.8250
C 14 4.5955 5.1549 4.9510 5.7760 4.5934 1.4290
C 15 3.5981 4.2893 3.7816 4.5942 3.3001 1.4289
C 16 1.6499 1.4290 1.4290 0.8250 2.1828 4.9519
C 17 2.4749 2.1828 2.1828 1.4290 2.8579 5.7769
C 18 2.9745 2.4750 2.8579 2.1828 3.5961 6.2310
C 19 2.8563 2.1814 2.9731 2.4735 3.7791 5.9508
C 20 3.5936 2.8555 3.7782 3.2977 4.5910 6.5493
C 21 4.2854 3.5948 4.3640 3.7791 5.1507 7.3347
C 22 4.3624 3.7784 4.2828 3.5915 5.0139 7.5618
C 23 3.7773 3.2973 3.5925 2.8541 4.2831 7.0481
O 24 5.0173 4.2860 5.1510 4.5921 5.9480 7.9589
O 25 5.1485 4.5909 5.0134 4.2813 5.7103 8.3729
C 26 5.1520 4.3655 5.4096 4.9495 6.2283 7.8742
C 27 5.4049 4.9464 5.1458 4.3587 5.7678 8.6898
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8251 0.0000
C 15 0.8250 1.4289 0.0000
C 16 5.4115 6.2304 5.1535 0.0000
C 17 6.2302 7.0505 5.9504 0.8250 0.0000
C 18 6.7550 7.5635 6.5499 1.4290 0.8250 0.0000
C 19 6.5495 7.3342 6.4441 1.6485 1.4278 0.8246
C 20 7.1928 7.9570 7.1447 2.4727 2.1808 1.4273
C 21 7.9575 8.7328 7.8709 2.9731 2.4735 1.6485
C 22 8.1249 8.9237 7.9545 2.8538 2.1778 1.4249
C 23 7.5599 8.3717 7.3308 2.1792 1.4252 0.8222
O 24 8.6156 9.3730 8.5752 3.7794 3.2985 2.4735
O 25 8.9227 9.7259 8.7286 3.5915 2.8524 2.1787
C 26 8.5774 9.3015 8.6162 4.1245 3.7798 2.9737
C 27 9.1834 9.9995 8.9189 3.7751 2.9686 2.4714
C 19 C 20 C 21 C 22 C 23 O 24
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C 19 0.0000
C 20 0.8242 0.0000
C 21 1.4291 0.8259 0.0000
C 22 1.6500 1.4319 0.8293 0.0000
C 23 1.4283 1.6505 1.4305 0.8228 0.0000
O 24 2.1832 1.4305 0.8250 1.4335 2.1843 0.0000
O 25 2.4750 2.1859 1.4327 0.8250 1.4272 1.6558
C 26 2.4760 1.6518 1.4290 2.1874 2.8595 0.8250
C 27 2.9744 2.8608 2.1869 1.4289 1.6492 2.4808
O 25 C 26 C 27
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O 25 0.0000
C 26 2.4808 0.0000
C 27 0.8250 3.3058 0.0000
ATOMIC CHARGES
C 1 -0.0222071447
C 2 -0.0045772154
C 3 -0.0041286269
C 4 -0.0138402383
C 5 -0.0041286269
C 6 -0.0045772154
C 7 0.1004109739
C 8 0.0143730260
C 9 0.2450025183
N 10 -0.2048018674
O 11 -0.2730012266
C 12 0.0263424679
C 13 0.0043535312
C 14 0.0003448211
C 15 0.0003448211
C 16 0.1198183207
C 17 0.0498657347
C 18 -0.0171903527
C 19 -0.0008935724
C 20 0.0397257840
C 21 0.1723642143
C 22 0.1720710248
C 23 0.0358412803
O 24 -0.4683716645
O 25 -0.4683817995
C 26 0.2526206124
C 27 0.2526204201
BOND ANGLES
12 1 2 C3 Car Car 119.911
1 2 3 Car Car Car 119.930
15 13 14 C3 C3 C3 119.993
5 4 7 Car Car C3 120.102
4 7 8 Car C3 C3 119.992
4 7 9 Car C3 C2 119.996
14 13 15 C3 C3 C3 119.993
9 7 8 C2 C3 C3 120.012
8 7 9 C3 C3 C2 120.012
7 9 10 C3 C2 Nam 119.993
7 9 11 C3 C2 O2 120.005
7 4 5 C3 Car Car 120.102
4 5 6 Car Car Car 119.962
11 9 10 O2 C2 Nam 120.002
9 10 16 C2 Nam C3 120.002
24 21 22 O3 Car Car 120.109
21 22 23 Car Car Car 119.962
21 22 25 Car Car O3 120.012
10 9 11 Nam C2 O2 120.002
25 22 23 O3 Car Car 120.026
22 23 18 Car Car Car 120.031
22 21 24 Car Car O3 120.109
21 24 26 Car O3 C3 120.000
2 1 12 Car Car C3 119.911
1 12 13 Car C3 C3 120.001
23 22 25 Car Car O3 120.026
22 25 27 Car O3 C3 119.999
TORSION ANGLES
12 1 2 3 179.974
6 1 2 3 0.026
3 4 7 8 0.026
3 4 7 9 179.974
5 4 7 8 179.974
5 4 7 9 0.026
9 10 16 17 179.974
2 3 4 7 179.974
2 3 4 5 0.026
10 16 17 18 179.974
16 17 18 19 0.026
16 17 18 23 179.974
4 7 9 10 179.974
4 7 9 11 0.026
8 7 9 10 0.026
8 7 9 11 179.974
17 18 19 20 179.974
23 18 19 20 0.026
7 4 5 6 179.974
3 4 5 6 0.026
18 19 20 21 0.026
7 9 10 16 0.026
11 9 10 16 179.974
19 20 21 22 0.026
19 20 21 24 179.974
1 2 3 4 0.026
20 21 22 23 0.026
20 21 22 25 179.974
24 21 22 23 179.974
24 21 22 25 0.026
21 22 23 18 0.026
25 22 23 18 179.974
22 23 18 17 179.974
22 23 18 19 0.026
4 5 6 1 0.026
20 21 24 26 0.026
22 21 24 26 179.974
2 1 12 13 179.974
6 1 12 13 0.026
21 22 25 27 179.974
23 22 25 27 0.026
5 6 1 2 0.026
5 6 1 12 179.974
1 12 13 14 179.974
1 12 13 15 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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