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5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester |
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ID: API-28835 CAS:105151-39-1 Supplier:APIchem SMILES:O(C(=O)c1cc(CC)cnc1C(=O)OCC)CC ChemMol.com FORMULA: C13H17NO4
MASS: 251.2784
EXACT MASS: 251.1157580
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 4.0001 0.0000
O 3 1.7321 2.6458 0.0000
O 4 2.6458 1.7321 1.0000 0.0000
N 5 3.4641 2.0000 3.0000 2.6457 0.0000
C 6 3.0000 3.6056 3.4641 3.6056 1.7321 0.0000
C 7 3.6055 4.5826 4.3589 4.5826 2.6458 1.0000
C 8 1.7321 2.6458 1.7320 2.0000 1.7320 1.7321
C 9 2.0000 3.4642 2.6458 3.0000 2.0000 1.0000
C 10 2.6458 1.7321 2.0000 1.7320 1.0000 2.0000
C 11 3.6056 3.0000 3.6055 3.4641 1.0000 1.0001
C 12 4.5826 5.0001 5.1962 5.2915 3.0000 1.7320
C 13 1.0001 3.0000 1.0000 1.7320 2.6457 2.6458
C 14 3.0000 1.0001 1.7320 1.0000 1.7320 3.0000
C 15 1.0000 4.5827 2.0000 3.0000 4.3589 4.0000
C 16 4.5826 1.0000 3.0000 2.0000 3.0000 4.5826
C 17 1.7320 5.5678 3.0000 4.0000 5.1962 4.5826
C 18 5.5678 1.7320 4.0000 3.0000 3.6055 5.2915
H 19 3.8982 5.1958 4.8282 5.1245 3.2657 1.5968
H 20 3.1102 4.6339 4.0507 4.3997 2.8113 1.0812
H 21 1.7732 4.0131 2.8292 3.3533 2.6200 1.4158
H 22 4.2101 3.3533 4.2100 4.0130 1.4158 1.4158
H 23 4.5067 4.4739 4.9156 4.9080 2.4825 1.5200
H 24 5.1927 5.3371 5.7415 5.7745 3.3533 2.2901
H 25 4.7390 5.5457 5.5323 5.7166 3.5505 2.1114
H 26 1.5967 4.8385 2.1943 3.1671 4.8281 4.5875
H 27 1.0812 4.0631 1.4332 2.4267 4.0506 3.9399
H 28 4.0630 1.0812 2.4267 1.4332 2.9560 4.3997
H 29 4.8385 1.5967 3.1671 2.1944 3.5888 5.1245
H 30 1.5200 5.5056 3.0634 4.0478 4.9156 4.1339
H 31 2.2900 6.1810 3.6200 4.6200 5.7415 5.0104
H 32 2.1114 5.6972 3.0634 4.0477 5.5322 5.0675
H 33 5.6973 2.1114 4.0478 3.0634 4.0750 5.7167
H 34 6.1810 2.2900 4.6200 3.6200 4.0601 5.7745
H 35 5.5055 1.5200 4.0477 3.0634 3.1879 4.9081
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.7320 1.0001 0.0000
C 10 3.0000 1.0000 1.7321 0.0000
C 11 1.7321 2.0000 1.7321 1.7320 0.0000
C 12 1.0000 3.4641 2.6457 3.6056 2.0000 0.0000
C 13 3.4641 1.0000 1.7321 1.7320 3.0000 4.3589
C 14 4.0000 1.7320 2.6458 1.0000 2.6457 4.5826
C 15 4.5826 2.6458 3.0000 3.4641 4.5826 5.5678
C 16 5.5678 3.4641 4.3590 2.6458 4.0000 6.0000
C 17 5.0000 3.4641 3.6055 4.3589 5.2915 6.0000
C 18 6.2450 4.3589 5.1962 3.4641 4.5826 6.5575
H 19 0.6200 3.1513 2.1829 3.5889 2.3452 1.0812
H 20 0.6200 2.4059 1.4155 2.9561 2.0295 1.5967
H 21 1.8397 1.4158 0.6200 2.2901 2.2901 2.8292
H 22 1.8397 2.6200 2.2901 2.2901 0.6200 1.7733
H 23 1.1766 3.1995 2.5121 3.1879 1.4956 0.6200
H 24 1.6200 4.0131 3.2380 4.0601 2.3716 0.6200
H 25 1.1766 3.8121 2.9083 4.0751 2.5559 0.6200
H 26 5.1957 3.1512 3.5889 3.8917 5.1245 6.1774
H 27 4.6339 2.4059 2.9561 3.1021 4.3997 5.5908
H 28 5.3983 3.1021 4.0507 2.4059 3.9399 5.9238
H 29 6.1177 3.8917 4.8282 3.1512 4.5875 6.5860
H 30 4.4739 3.1995 3.1879 4.1517 4.9081 5.4719
H 31 5.3371 4.0130 4.0601 4.9340 5.7745 6.3328
H 32 5.5456 3.8121 4.0750 4.6403 5.7166 6.5442
H 33 6.6898 4.6402 5.5323 3.8121 5.0675 7.0589
H 34 6.7055 4.9339 5.7415 4.0130 5.0104 6.9530
H 35 5.8323 4.1517 4.9156 3.1995 4.1339 6.0780
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 1.7321 3.6056 0.0000
C 16 3.6055 1.7321 5.0001 0.0000
C 17 2.6458 4.5826 1.0000 6.0000 0.0000
C 18 4.5826 2.6458 6.0000 1.0000 7.0000 0.0000
H 19 3.8918 4.5875 4.8385 6.1775 5.1441 6.8637
H 20 3.1022 3.9399 4.0630 5.5909 4.4225 6.3409
H 21 1.8397 3.1408 2.7431 4.8708 3.2069 5.7415
H 22 3.6200 3.1407 5.1927 4.3433 5.8809 4.8212
H 23 4.1517 4.1339 5.5055 5.4719 6.0319 5.9890
H 24 4.9340 5.0104 6.1810 6.3328 6.6200 6.8180
H 25 4.6403 5.0675 5.6972 6.5443 6.0319 7.1345
H 26 2.1829 3.8981 0.6200 5.1440 1.0813 6.1381
H 27 1.4155 3.1102 0.6200 4.4225 1.5968 5.4215
H 28 3.1101 1.4155 4.4225 0.6200 5.4215 1.5968
H 29 3.8981 2.1829 5.1441 0.6199 6.1381 1.0812
H 30 2.5121 4.5067 1.1766 6.0320 0.6200 7.0274
H 31 3.2380 5.1927 1.6199 6.6200 0.6200 7.6200
H 32 2.9083 4.7390 1.1766 6.0320 0.6200 7.0274
H 33 4.7390 2.9083 6.0320 1.1766 7.0274 0.6200
H 34 5.1927 3.2380 6.6200 1.6199 7.6200 0.6200
H 35 4.5067 2.5121 6.0320 1.1766 7.0274 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 2.1356 1.3414 0.0000
H 22 2.3981 2.2860 2.8059 0.0000
H 23 1.5201 1.7880 2.8250 1.1752 0.0000
H 24 1.6309 2.2128 3.4458 2.0000 0.8768 0.0000
H 25 0.8923 1.6343 2.9660 2.3826 1.2400 0.8768
H 26 5.4581 4.6813 3.3572 5.7400 6.0998 6.7888
H 27 4.9605 4.1672 2.8258 5.0188 5.4599 6.1910
H 28 5.9932 5.3551 4.5177 4.3561 5.4339 6.3075
H 29 6.7213 6.1073 5.3074 4.9496 6.0682 6.9332
H 30 4.5807 3.8817 2.7290 5.4780 5.5417 6.0910
H 31 5.4182 4.7386 3.6055 6.3493 6.4152 6.9508
H 32 5.7192 4.9817 3.7269 6.3190 6.5442 7.1636
H 33 7.3047 6.7429 6.0474 5.3469 6.5047 7.3470
H 34 7.3256 6.8381 6.3006 5.1927 6.3676 7.1725
H 35 6.4523 5.9763 5.4888 4.3206 5.4948 6.3056
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 6.3152 0.0000
H 27 5.7856 0.7971 0.0000
H 28 6.4363 4.5426 3.8348 0.0000
H 29 7.1202 5.2153 4.5426 0.7971 0.0000
H 30 5.4719 1.5201 1.7880 5.4809 6.2304 0.0000
H 31 6.3105 1.6309 2.2128 6.0411 6.7553 0.8768
H 32 6.6027 0.8924 1.6343 5.4327 6.1077 1.2399
H 33 7.6232 6.1077 5.4328 1.6344 0.8924 7.1090
H 34 7.5440 6.7553 6.0411 2.2128 1.6309 7.6452
H 35 6.6677 6.2304 5.4809 1.7880 1.5200 7.0000
H 31 H 32 H 33 H 34 H 35
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H 31 0.0000
H 32 0.8768 0.0000
H 33 7.6452 7.0000 0.0000
H 34 8.2400 7.6451 0.8768 0.0000
H 35 7.6451 7.1090 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4613850763
O 2 -0.4603675147
O 3 -0.2448818999
O 4 -0.2432083126
N 5 -0.2473901965
C 6 -0.0286988430
C 7 -0.0290717444
C 8 0.0915512516
C 9 -0.0408580699
C 10 0.1615335722
C 11 0.0317031676
C 12 -0.0612180556
C 13 0.3414887493
C 14 0.3584996281
C 15 0.0899864152
C 16 0.0900348208
C 17 -0.0305775981
C 18 -0.0305769427
H 19 0.0310976059
H 20 0.0310976059
H 21 0.0629508342
H 22 0.0832375877
H 23 0.0232880362
H 24 0.0232880362
H 25 0.0232880362
H 26 0.0694562736
H 27 0.0694562736
H 28 0.0694569050
H 29 0.0694569050
H 30 0.0262270903
H 31 0.0262270903
H 32 0.0262270903
H 33 0.0262270929
H 34 0.0262270929
H 35 0.0262270929
BOND ANGLES
15 1 13 C3 O3 C2 119.998
13 1 15 C2 O3 C3 119.998
1 15 17 O3 C3 C3 120.001
1 15 26 O3 C3 HC 159.996
1 15 27 O3 C3 HC 79.997
16 2 14 C3 O3 C2 120.001
14 2 16 C2 O3 C3 120.001
2 16 18 O3 C3 C3 119.999
2 16 28 O3 C3 HC 79.993
2 16 29 O3 C3 HC 160.002
11 5 10 Car Nar Car 120.001
5 10 14 Nar Car C2 120.001
10 5 11 Car Nar Car 120.001
5 11 22 Nar Car HC 120.001
9 6 7 Car Car C3 120.001
6 7 12 Car C3 C3 120.001
6 7 19 Car C3 HC 160.002
6 7 20 Car C3 HC 79.995
11 6 7 Car Car C3 120.001
6 7 12 Car C3 C3 120.001
6 7 19 Car C3 HC 160.002
6 7 20 Car C3 HC 79.995
7 6 9 C3 Car Car 120.001
6 9 21 Car Car HC 120.002
11 6 9 Car Car Car 119.998
6 9 21 Car Car HC 120.002
7 6 11 C3 Car Car 120.001
6 11 22 Car Car HC 119.998
9 6 11 Car Car Car 119.998
6 11 22 Car Car HC 119.998
19 7 12 HC C3 C3 79.997
7 12 23 C3 C3 HC 90.000
7 12 24 C3 C3 HC 179.974
7 12 25 C3 C3 HC 90.000
20 7 12 HC C3 C3 160.004
7 12 23 C3 C3 HC 90.000
7 12 24 C3 C3 HC 179.974
7 12 25 C3 C3 HC 90.000
12 7 19 C3 C3 HC 79.997
20 7 19 HC C3 HC 80.007
12 7 20 C3 C3 HC 160.004
19 7 20 HC C3 HC 80.007
10 8 9 Car Car Car 120.001
8 9 21 Car Car HC 120.000
13 8 9 C2 Car Car 119.998
8 9 21 Car Car HC 120.000
9 8 10 Car Car Car 120.001
8 10 14 Car Car C2 119.999
13 8 10 C2 Car Car 120.001
8 10 14 Car Car C2 119.999
9 8 13 Car Car C2 119.998
10 8 13 Car Car C2 120.001
24 12 23 HC C3 HC 90.000
25 12 23 HC C3 HC 179.974
23 12 24 HC C3 HC 90.000
25 12 24 HC C3 HC 90.000
23 12 25 HC C3 HC 179.974
24 12 25 HC C3 HC 90.000
26 15 17 HC C3 C3 80.004
15 17 30 C3 C3 HC 90.001
15 17 31 C3 C3 HC 179.974
15 17 32 C3 C3 HC 89.999
27 15 17 HC C3 C3 160.002
15 17 30 C3 C3 HC 90.001
15 17 31 C3 C3 HC 179.974
15 17 32 C3 C3 HC 89.999
17 15 26 C3 C3 HC 80.004
27 15 26 HC C3 HC 79.999
17 15 27 C3 C3 HC 160.002
26 15 27 HC C3 HC 79.999
28 16 18 HC C3 C3 160.009
16 18 33 C3 C3 HC 90.001
16 18 34 C3 C3 HC 179.974
16 18 35 C3 C3 HC 89.999
29 16 18 HC C3 C3 80.000
16 18 33 C3 C3 HC 90.001
16 18 34 C3 C3 HC 179.974
16 18 35 C3 C3 HC 89.999
18 16 28 C3 C3 HC 160.009
29 16 28 HC C3 HC 80.009
18 16 29 C3 C3 HC 80.000
28 16 29 HC C3 HC 80.009
31 17 30 HC C3 HC 90.000
32 17 30 HC C3 HC 179.974
30 17 31 HC C3 HC 90.000
32 17 31 HC C3 HC 90.000
30 17 32 HC C3 HC 179.974
31 17 32 HC C3 HC 90.000
34 18 33 HC C3 HC 90.000
35 18 33 HC C3 HC 179.974
33 18 34 HC C3 HC 90.000
35 18 34 HC C3 HC 90.000
33 18 35 HC C3 HC 179.974
34 18 35 HC C3 HC 90.000
TORSION ANGLES
15 1 13 3 0.026
15 1 13 8 179.974
13 1 15 17 179.974
13 1 15 26 0.026
13 1 15 27 0.026
16 2 14 4 0.026
16 2 14 10 179.974
14 2 16 18 179.974
14 2 16 28 0.026
14 2 16 29 0.026
11 5 10 8 0.026
11 5 10 14 179.974
10 5 11 6 0.026
10 5 11 22 179.974
9 6 7 12 179.974
9 6 7 19 0.026
9 6 7 20 0.026
11 6 7 12 0.026
11 6 7 19 179.974
11 6 7 20 179.974
7 6 9 8 179.974
7 6 9 21 0.026
11 6 9 8 0.026
11 6 9 21 179.974
7 6 11 5 179.974
7 6 11 22 0.026
9 6 11 5 0.026
9 6 11 22 179.974
6 7 12 23 0.026
6 7 12 24 180.000
6 7 12 25 179.974
19 7 12 23 179.974
19 7 12 24 180.000
19 7 12 25 0.026
20 7 12 23 179.974
20 7 12 24 180.000
20 7 12 25 0.026
10 8 9 6 0.026
10 8 9 21 179.974
13 8 9 6 179.974
13 8 9 21 0.026
9 8 10 5 0.026
9 8 10 14 179.974
13 8 10 5 179.974
13 8 10 14 0.026
9 8 13 1 0.026
9 8 13 3 179.974
10 8 13 1 179.974
10 8 13 3 0.026
5 10 14 2 0.026
5 10 14 4 179.974
8 10 14 2 179.974
8 10 14 4 0.026
1 15 17 30 0.026
1 15 17 31 179.974
1 15 17 32 179.974
26 15 17 30 179.974
26 15 17 31 0.026
26 15 17 32 0.026
27 15 17 30 179.974
27 15 17 31 0.026
27 15 17 32 0.026
2 16 18 33 179.974
2 16 18 34 0.026
2 16 18 35 0.026
28 16 18 33 0.026
28 16 18 34 179.974
28 16 18 35 179.974
29 16 18 33 0.026
29 16 18 34 179.974
29 16 18 35 179.974
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