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Boc-L-alanine 4-nitrophenyl ester |
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ID: API-45827 CAS:2483-49-0 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)NC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1 ChemMol.com FORMULA: C14H18N2O6
MASS: 310.3025
EXACT MASS: 310.1164863
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 4.3589 0.0000
O 3 1.7321 3.6055 0.0000
O 4 3.6055 1.7321 3.6056 0.0000
O 5 8.7178 4.5826 8.1853 5.1962 0.0000
O 6 8.1854 4.5826 8.0000 4.5826 1.7320 0.0000
N 7 1.7320 2.6458 1.7321 2.0000 7.0000 6.5574
N 8 7.9373 4.0000 7.5498 4.3589 1.0000 1.0000
C 9 1.0000 5.1962 2.0000 4.5826 9.6437 9.1652
C 10 2.0000 6.0828 2.6458 5.5678 10.5830 10.1489
C 11 1.4142 5.7616 2.9094 4.8715 10.0463 9.4055
C 12 1.4142 4.7753 1.2393 4.5020 9.3312 9.0297
C 13 2.6458 1.7320 2.0000 1.7321 6.2450 6.0000
C 14 1.0000 3.4641 1.0001 3.0000 7.9373 7.5498
C 15 3.0000 2.0000 1.7320 2.6458 6.5574 6.5574
C 16 3.4641 1.0000 3.0000 1.0001 5.2915 5.0000
C 17 5.1962 1.0000 4.5826 2.0000 3.6055 3.6055
C 18 6.0828 1.7320 5.2915 3.0000 3.0000 3.4641
C 19 5.2915 1.7320 5.0000 1.7321 3.4641 3.0000
C 20 7.0000 3.0000 6.5574 3.4641 1.7320 1.7320
C 21 6.9282 2.6457 6.2450 3.6056 2.0000 2.6457
C 22 6.2450 2.6457 6.0000 2.6458 2.6457 2.0000
H 23 2.0939 6.3723 3.0875 5.6972 10.8018 10.2729
H 24 2.6200 6.6486 3.1408 6.1810 11.1707 10.7603
H 25 2.0939 5.8449 2.2884 5.5055 10.3966 10.0616
H 26 1.0698 5.2916 2.7584 4.3054 9.4949 8.8141
H 27 1.9038 6.1678 3.4981 5.1410 10.3367 9.6040
H 28 1.9038 6.2579 3.1763 5.4494 10.6053 10.0004
H 29 1.9038 5.3636 1.7777 5.1218 9.9306 9.6478
H 30 1.9038 4.6051 1.0063 4.5627 9.1870 9.0007
H 31 1.0698 4.1962 0.8248 3.8823 8.7348 8.4119
H 32 2.2146 2.2901 1.3800 2.2901 6.8428 6.6200
H 33 1.8397 2.8292 2.2901 1.7732 6.9386 6.3470
H 34 2.4825 2.5558 1.1121 2.9083 7.1345 7.0588
H 35 3.3533 2.3716 1.8396 3.2380 6.8179 6.9530
H 36 3.5505 1.4956 2.3520 2.5121 5.9890 6.0780
H 37 6.1647 1.8396 5.2100 3.3533 3.3533 4.0130
H 38 4.8399 1.8397 4.7206 1.2347 4.0130 3.3533
H 39 7.4716 3.1407 6.7055 4.2100 1.7732 2.8291
H 40 6.4222 3.1408 6.3328 2.8292 2.8292 1.7733
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 6.2450 0.0000
C 9 2.6457 8.8882 0.0000
C 10 3.6055 9.8489 1.0000 0.0000
C 11 3.1196 9.2302 1.0000 1.4142 0.0000
C 12 2.5036 8.6489 1.0000 1.4142 2.0000 0.0000
C 13 1.0001 5.5678 3.4641 4.3589 4.0576 3.0880
C 14 1.0000 7.2111 1.7320 2.6457 2.3942 1.5060
C 15 1.7321 6.0000 3.6056 4.3589 4.3814 2.9671
C 16 1.7321 4.5826 4.3589 5.2915 4.8440 4.0664
C 17 3.4641 3.0000 6.0828 7.0000 6.5724 5.7275
C 18 4.3589 2.6457 6.9282 7.8102 7.4785 6.4863
C 19 3.6056 2.6457 6.2450 7.2111 6.5928 6.0445
C 20 5.2915 1.0000 7.9373 8.8882 8.3184 7.6684
C 21 5.1962 1.7320 7.8102 8.7178 8.3023 7.4210
C 22 4.5826 1.7320 7.2111 8.1854 7.5143 7.0382
H 23 3.8024 10.0303 1.1766 0.6200 1.0698 1.9038
H 24 4.2100 10.4482 1.6200 0.6200 1.9038 1.9038
H 25 3.5086 9.7038 1.1766 0.6200 1.9038 1.0698
H 26 2.6488 8.6626 1.1766 1.9038 0.6200 2.0939
H 27 3.5256 9.4891 1.6200 1.9038 0.6200 2.6200
H 28 3.6354 9.8041 1.1766 1.0698 0.6200 2.0939
H 29 3.1229 9.2590 1.1766 1.0698 2.0939 0.6200
H 30 2.6112 8.5561 1.6200 1.9038 2.6200 0.6200
H 31 1.8848 8.0404 1.1766 1.9038 2.0939 0.6200
H 32 0.8744 6.1810 2.9436 3.7980 3.6234 2.4901
H 33 0.6200 6.1257 2.8292 3.8242 3.1085 2.8890
H 34 1.5201 6.5442 3.0148 3.7437 3.8295 2.3480
H 35 2.2901 6.3328 3.8242 4.4726 4.6791 3.0585
H 36 2.1115 5.4719 4.2047 4.9753 4.9493 3.5866
H 37 4.4726 3.1407 6.9559 7.7951 7.5754 6.4329
H 38 3.2069 3.1408 5.8142 6.7959 6.0987 5.6933
H 39 5.7415 1.8396 8.3333 9.2230 8.8570 7.9020
H 40 4.8212 1.8397 7.4070 8.3955 7.6325 7.3126
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 1.0000 2.0000 0.0000
C 16 1.0000 2.6458 1.7320 0.0000
C 17 2.6457 4.3589 3.0000 1.7320 0.0000
C 18 3.4641 5.1962 3.6055 2.6457 1.0000 0.0000
C 19 3.0000 4.5826 3.6055 2.0000 1.0000 1.7320
C 20 4.5826 6.2450 5.0000 3.6055 2.0000 1.7320
C 21 4.3589 6.0828 4.5826 3.4641 1.7320 1.0000
C 22 4.0000 5.5678 4.5826 3.0000 1.7320 2.0000
H 23 4.6403 2.9083 4.7546 5.5256 7.2530 8.1043
H 24 4.9340 3.2380 4.8708 5.8809 7.5792 8.3704
H 25 4.1517 2.5121 4.0203 5.1222 6.7943 7.5557
H 26 3.6234 2.0631 4.0596 4.3461 6.0631 6.9909
H 27 4.4985 2.9035 4.9033 5.2189 6.9313 7.8644
H 28 4.5353 2.8242 4.7624 5.3674 7.0993 7.9845
H 29 3.6933 2.1242 3.5055 4.6776 6.3252 7.0637
H 30 3.0021 1.6788 2.6845 4.0016 5.5863 6.2770
H 31 2.4901 0.8901 2.4675 3.4584 5.1350 5.9174
H 32 0.6200 1.2347 0.8743 1.6200 3.2380 4.0130
H 33 1.4158 1.4158 2.2901 1.8397 3.5192 4.4726
H 34 1.1766 1.4956 0.6200 2.1114 3.5505 4.2047
H 35 1.6199 2.3716 0.6200 2.2900 3.3533 3.8242
H 36 1.1766 2.5558 0.6200 1.5200 2.4825 3.0148
H 37 3.5191 5.2330 3.4849 2.8291 1.4157 0.6200
H 38 2.7431 4.2029 3.4849 1.7733 1.4158 2.2901
H 39 4.8707 6.6018 5.0104 4.0130 2.2900 1.4158
H 40 4.3433 5.8193 5.0104 3.3533 2.2901 2.6200
C 19 C 20 C 21 C 22 H 23 H 24
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C 19 0.0000
C 20 1.7320 0.0000
C 21 2.0000 1.0000 0.0000
C 22 1.0000 1.0000 1.7320 0.0000
H 23 7.3846 9.0888 8.9822 8.3386 0.0000
H 24 7.8144 9.4829 9.2900 8.7923 0.8768 0.0000
H 25 7.0878 8.7271 8.4905 8.0769 1.2400 0.8768
H 26 6.0340 7.7641 7.7867 6.9404 1.6640 2.4531
H 27 6.8729 8.6048 8.6515 7.7612 1.4142 2.2910
H 28 7.1616 8.8815 8.8313 8.0950 0.5374 1.4142
H 29 6.6604 8.2758 8.0085 7.6551 1.6640 1.4142
H 30 6.0010 7.5635 7.2388 7.0009 2.4531 2.2910
H 31 5.4296 7.0632 6.8393 6.4219 2.2910 2.4531
H 32 3.6200 5.1927 4.9340 4.6200 4.1179 4.3589
H 33 3.4849 5.2100 5.2330 4.4187 3.9264 4.4422
H 34 4.0750 5.5456 5.1724 5.0675 4.1517 4.2514
H 35 4.0601 5.3371 4.8212 5.0104 4.9271 4.9340
H 36 3.1879 4.4739 4.0019 4.1339 5.3613 5.4903
H 37 2.2900 2.2900 1.4158 2.6199 8.1308 8.3333
H 38 0.6201 2.2901 2.6200 1.4158 6.9319 7.4070
H 39 2.6199 1.4157 0.6200 2.2900 9.5084 9.7853
H 40 1.4158 1.4158 2.2901 0.6201 8.5059 9.0096
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.2910 0.0000
H 27 2.4531 0.8768 0.0000
H 28 1.6640 1.2400 0.8768 0.0000
H 29 0.5374 2.3532 2.6924 2.0000 0.0000
H 30 1.4142 2.6924 3.2400 2.6924 0.8768 0.0000
H 31 1.6640 2.0000 2.6924 2.3532 1.2400 0.8768
H 32 3.5583 3.2499 4.1111 4.0576 3.0880 2.3826
H 33 3.8211 2.5618 3.4198 3.6785 3.4950 3.0923
H 34 3.4004 3.5518 4.3734 4.1814 2.8865 2.0737
H 35 4.0622 4.4230 5.2351 4.9994 3.5291 2.6630
H 36 4.6403 4.5951 5.4522 5.3522 4.1248 3.2988
H 37 7.4958 7.1214 7.9982 8.0515 6.9873 6.1681
H 38 6.7147 5.5248 6.3483 6.6809 6.3130 5.7058
H 39 8.9715 8.3526 9.2213 9.3752 8.4789 7.6880
H 40 8.3299 7.0409 7.8333 8.2282 7.9324 7.3223
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 1.9062 0.0000
H 33 2.2905 1.4674 0.0000
H 34 1.8609 0.6949 2.1342 0.0000
H 35 2.6501 1.4157 2.8736 0.8768 0.0000
H 36 3.0793 1.3470 2.5890 1.2399 0.8768 0.0000
H 37 5.8916 4.0130 4.6666 4.1017 3.6055 2.8694
H 38 5.0738 3.3533 3.0074 3.8839 4.0017 3.1581
H 39 7.3323 5.4270 5.8080 5.6146 5.1927 4.4106
H 40 6.6928 4.9592 4.5826 5.4575 5.4752 4.6037
H 37 H 38 H 39 H 40
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H 37 0.0000
H 38 2.8059 0.0000
H 39 1.6200 3.2400 0.0000
H 40 3.2400 1.6200 2.8059 0.0000
ATOMIC CHARGES
O 1 -0.4446594400
O 2 -0.4245502157
O 3 -0.2264480456
O 4 -0.2483198916
O 5 -0.5760392898
O 6 0.0414409472
N 7 -0.2681555174
N 8 0.0795949234
C 9 0.1067838301
C 10 -0.0253133903
C 11 -0.0253133903
C 12 -0.0253133903
C 13 0.1208437581
C 14 0.4014116073
C 15 -0.0360880168
C 16 0.3327069713
C 17 0.1321057309
C 18 -0.0128219661
C 19 -0.0128219661
C 20 0.2733763559
C 21 0.0190537877
C 22 0.0190537877
H 23 0.0267782874
H 24 0.0267782874
H 25 0.0267782874
H 26 0.0267782874
H 27 0.0267782874
H 28 0.0267782874
H 29 0.0267782874
H 30 0.0267782874
H 31 0.0267782874
H 32 0.0612566453
H 33 0.1528356655
H 34 0.0252821289
H 35 0.0252821289
H 36 0.0252821289
H 37 0.0656324503
H 38 0.0656324503
H 39 0.0686323179
H 40 0.0686323179
BOND ANGLES
14 1 9 C2 O3 C3 120.001
1 9 10 O3 C3 C3 179.974
1 9 11 O3 C3 C3 90.000
1 9 12 O3 C3 C3 90.000
9 1 14 C3 O3 C2 120.001
17 2 16 Car O3 C2 120.001
16 2 17 C2 O3 Car 120.001
2 17 18 O3 Car Car 120.001
2 17 19 O3 Car Car 120.001
14 7 13 C2 Nam C3 119.998
7 13 15 Nam C3 C3 120.001
7 13 16 Nam C3 C2 119.998
7 13 32 Nam C3 HC 60.002
33 7 13 HC Nam C3 120.000
7 13 15 Nam C3 C3 120.001
7 13 16 Nam C3 C2 119.998
7 13 32 Nam C3 HC 60.002
13 7 14 C3 Nam C2 119.998
33 7 14 HC Nam C2 120.002
13 7 33 C3 Nam HC 120.000
14 7 33 C2 Nam HC 120.002
11 9 10 C3 C3 C3 90.000
9 10 23 C3 C3 HC 90.000
9 10 24 C3 C3 HC 179.974
9 10 25 C3 C3 HC 90.000
12 9 10 C3 C3 C3 90.000
9 10 23 C3 C3 HC 90.000
9 10 24 C3 C3 HC 179.974
9 10 25 C3 C3 HC 90.000
10 9 11 C3 C3 C3 90.000
9 11 26 C3 C3 HC 90.000
9 11 27 C3 C3 HC 179.974
9 11 28 C3 C3 HC 90.000
12 9 11 C3 C3 C3 179.974
9 11 26 C3 C3 HC 90.000
9 11 27 C3 C3 HC 179.974
9 11 28 C3 C3 HC 90.000
10 9 12 C3 C3 C3 90.000
9 12 29 C3 C3 HC 90.000
9 12 30 C3 C3 HC 179.974
9 12 31 C3 C3 HC 90.000
11 9 12 C3 C3 C3 179.974
9 12 29 C3 C3 HC 90.000
9 12 30 C3 C3 HC 179.974
9 12 31 C3 C3 HC 90.000
24 10 23 HC C3 HC 90.000
25 10 23 HC C3 HC 179.974
23 10 24 HC C3 HC 90.000
25 10 24 HC C3 HC 90.000
23 10 25 HC C3 HC 179.974
24 10 25 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
28 11 26 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
28 11 27 HC C3 HC 90.000
26 11 28 HC C3 HC 179.974
27 11 28 HC C3 HC 90.000
30 12 29 HC C3 HC 90.000
31 12 29 HC C3 HC 179.974
29 12 30 HC C3 HC 90.000
31 12 30 HC C3 HC 90.000
29 12 31 HC C3 HC 179.974
30 12 31 HC C3 HC 90.000
16 13 15 C2 C3 C3 120.001
13 15 34 C3 C3 HC 89.999
13 15 35 C3 C3 HC 179.974
13 15 36 C3 C3 HC 90.001
32 13 15 HC C3 C3 59.999
13 15 34 C3 C3 HC 89.999
13 15 35 C3 C3 HC 179.974
13 15 36 C3 C3 HC 90.001
15 13 16 C3 C3 C2 120.001
32 13 16 HC C3 C2 179.974
15 13 32 C3 C3 HC 59.999
16 13 32 C2 C3 HC 179.974
35 15 34 HC C3 HC 90.000
36 15 34 HC C3 HC 179.974
34 15 35 HC C3 HC 90.000
36 15 35 HC C3 HC 90.000
34 15 36 HC C3 HC 179.974
35 15 36 HC C3 HC 90.000
19 17 18 Car Car Car 119.999
17 18 21 Car Car Car 120.001
17 18 37 Car Car HC 119.998
18 17 19 Car Car Car 119.999
17 19 22 Car Car Car 120.001
17 19 38 Car Car HC 120.002
37 18 21 HC Car Car 120.002
18 21 39 Car Car HC 120.002
21 18 37 Car Car HC 120.002
38 19 22 HC Car Car 119.997
19 22 40 Car Car HC 119.997
22 19 38 Car Car HC 119.997
22 20 21 Car Car Car 119.999
20 21 39 Car Car HC 119.998
21 20 22 Car Car Car 119.999
20 22 40 Car Car HC 120.002
TORSION ANGLES
14 1 9 10 180.000
14 1 9 11 179.974
14 1 9 12 0.026
9 1 14 3 0.026
9 1 14 7 179.974
17 2 16 4 0.026
17 2 16 13 179.974
16 2 17 18 179.974
16 2 17 19 0.026
14 7 13 15 0.026
14 7 13 16 179.974
14 7 13 32 0.026
33 7 13 15 179.974
33 7 13 16 0.026
33 7 13 32 179.974
13 7 14 1 179.974
13 7 14 3 0.026
33 7 14 1 0.026
33 7 14 3 179.974
5 8 20 21 0.026
5 8 20 22 179.974
6 8 20 21 179.974
6 8 20 22 0.026
1 9 10 23 180.000
1 9 10 24 180.000
1 9 10 25 180.000
11 9 10 23 0.026
11 9 10 24 180.000
11 9 10 25 179.974
12 9 10 23 179.974
12 9 10 24 180.000
12 9 10 25 0.026
1 9 11 26 0.026
1 9 11 27 180.000
1 9 11 28 179.974
10 9 11 26 179.974
10 9 11 27 180.000
10 9 11 28 0.026
12 9 11 26 180.000
12 9 11 27 180.000
12 9 11 28 180.000
1 9 12 29 179.974
1 9 12 30 180.000
1 9 12 31 0.026
10 9 12 29 0.026
10 9 12 30 180.000
10 9 12 31 179.974
11 9 12 29 180.000
11 9 12 30 180.000
11 9 12 31 180.000
7 13 15 34 0.026
7 13 15 35 0.026
7 13 15 36 179.974
16 13 15 34 179.974
16 13 15 35 179.974
16 13 15 36 0.026
32 13 15 34 0.026
32 13 15 35 0.026
32 13 15 36 179.974
7 13 16 2 179.974
7 13 16 4 0.026
15 13 16 2 0.026
15 13 16 4 179.974
32 13 16 2 180.000
32 13 16 4 180.000
2 17 18 21 179.974
2 17 18 37 0.026
19 17 18 21 0.026
19 17 18 37 179.974
2 17 19 22 179.974
2 17 19 38 0.026
18 17 19 22 0.026
18 17 19 38 179.974
17 18 21 20 0.026
17 18 21 39 179.974
37 18 21 20 179.974
37 18 21 39 0.026
17 19 22 20 0.026
17 19 22 40 179.974
38 19 22 20 179.974
38 19 22 40 0.026
8 20 21 18 179.974
8 20 21 39 0.026
22 20 21 18 0.026
22 20 21 39 179.974
8 20 22 19 179.974
8 20 22 40 0.026
21 20 22 19 0.026
21 20 22 40 179.974
CHIRAL ATOMS
C 13 is chiral: counterclockwise
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