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N-Boc-D-Phenylalaninol |
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ID: API-28657 CAS:106454-69-7 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)CO ChemMol.com FORMULA: C14H21NO3
MASS: 251.3214
EXACT MASS: 251.1521435
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 2.6457 0.0000
O 3 1.7320 1.0000 0.0000
N 4 1.7321 2.0000 1.7321 0.0000
C 5 2.6458 1.7321 2.0000 1.0000 0.0000
C 6 3.4641 2.6458 3.0000 1.7320 1.0000 0.0000
C 7 1.0000 3.0000 2.0000 2.6458 3.4641 4.3589
C 8 3.0000 1.0000 1.7320 1.7321 1.0001 1.7321
C 9 4.3589 3.0000 3.6056 2.6457 1.7320 1.0000
C 10 2.0000 3.6055 2.6457 3.6056 4.3589 5.2915
C 11 1.4142 3.8982 2.9093 3.1196 4.0576 4.8440
C 12 1.4142 2.1918 1.2393 2.5036 3.0881 4.0665
C 13 1.0000 1.7320 1.0000 1.0001 1.7321 2.6458
C 14 4.5826 2.6458 3.4641 3.0000 2.0000 1.7320
C 15 5.1962 4.0000 4.5826 3.4641 2.6457 1.7320
C 16 5.5678 3.4641 4.3589 4.0000 3.0000 2.6457
C 17 6.0828 4.5826 5.2915 4.3589 3.4641 2.6457
C 18 6.2450 4.3589 5.1962 4.5826 3.6055 3.0000
H 19 2.2146 1.2347 1.3800 0.8743 0.6201 1.6200
H 20 3.1022 2.8113 2.9561 1.4155 1.0812 0.6200
H 21 3.8918 3.2657 3.5889 2.1829 1.5968 0.6200
H 22 3.4978 1.5967 2.3451 2.0296 1.0813 1.4157
H 23 3.4978 1.0813 2.0296 2.3452 1.5968 2.1829
H 24 1.8397 2.6200 2.2901 0.6200 1.4158 1.8397
H 25 1.0698 1.8244 0.8248 1.8849 2.4901 3.4584
H 26 2.0938 3.1878 2.2883 3.5086 4.1517 5.1221
H 27 2.6200 4.0601 3.1408 4.2101 4.9341 5.8809
H 28 2.0938 4.0750 3.0874 3.8024 4.6403 5.5256
H 29 1.9037 4.1762 3.1762 3.6354 4.5352 5.3673
H 30 1.9038 4.4769 3.4981 3.5257 4.4985 5.2189
H 31 1.0697 3.7041 2.7583 2.6489 3.6233 4.3461
H 32 1.9038 1.7907 1.0062 2.6113 3.0021 4.0016
H 33 1.9037 2.6549 1.7777 3.1229 3.6933 4.6776
H 34 4.2029 2.0699 2.9435 2.7431 1.7733 1.8397
H 35 5.2330 4.3433 4.8212 3.5191 2.8291 1.8396
H 36 5.8193 3.5191 4.4726 4.3433 3.3533 3.1408
H 37 6.6018 5.1927 5.8808 4.8707 4.0130 3.1407
H 38 3.1407 0.6200 1.4158 2.6200 2.2901 3.1408
H 39 6.8428 4.8708 5.7415 5.1927 4.2100 3.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.6055 0.0000
C 9 5.1962 2.0000 0.0000
C 10 1.0000 4.3589 6.0828 0.0000
C 11 1.0000 4.3813 5.7616 1.4142 0.0000
C 12 1.0000 2.9671 4.7754 1.4142 2.0000 0.0000
C 13 1.7320 2.0000 3.4641 2.6457 2.3941 1.5060
C 14 5.2915 1.7321 1.0000 6.0828 5.9940 4.6981
C 15 6.0828 3.0000 1.0000 7.0000 6.5724 5.7275
C 16 6.2450 2.6458 1.7320 7.0000 6.9757 5.5982
C 17 6.9282 3.6056 1.7320 7.8102 7.4785 6.4863
C 18 7.0000 3.4641 2.0000 7.8102 7.6590 6.4296
H 19 2.9435 0.8743 2.2901 3.7979 3.6233 2.4900
H 20 4.0507 2.0295 1.5967 5.0192 4.4329 3.8942
H 21 4.8282 2.3452 1.0812 5.7859 5.2298 4.6121
H 22 4.1713 0.6200 1.4332 4.9563 4.9010 3.5748
H 23 4.0024 0.6200 2.1943 4.6695 4.8411 3.2561
H 24 2.8292 2.2901 2.8292 3.8242 3.1085 2.8890
H 25 1.1766 2.4675 4.1963 1.9037 2.0939 0.6200
H 26 1.1766 4.0202 5.8448 0.6201 1.9038 1.0697
H 27 1.6200 4.8708 6.6487 0.6201 1.9038 1.9038
H 28 1.1766 4.7545 6.3723 0.6200 1.0697 1.9037
H 29 1.1766 4.7624 6.2578 1.0698 0.6200 2.0939
H 30 1.6200 4.9033 6.1679 1.9038 0.6201 2.6200
H 31 1.1766 4.0596 5.2915 1.9037 0.6200 2.0938
H 32 1.6200 2.6845 4.6051 1.9038 2.6200 0.6201
H 33 1.1766 3.5054 5.3636 1.0697 2.0938 0.6200
H 34 4.8399 1.2347 1.4158 5.5843 5.5993 4.1829
H 35 6.1647 3.3533 1.4157 7.1150 6.5670 5.9061
H 36 6.4222 2.8292 2.2901 7.1151 7.2096 5.7018
H 37 7.4716 4.2100 2.2900 8.3704 7.9845 7.0637
H 38 3.3533 1.4157 3.3533 3.8242 4.3028 2.4443
H 39 7.5792 4.0131 2.6200 8.3704 8.2570 6.9793
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.6056 0.0000
C 15 4.3589 1.7320 0.0000
C 16 4.5826 1.0000 2.0000 0.0000
C 17 5.1962 2.0000 1.0000 1.7320 0.0000
C 18 5.2915 1.7320 1.7320 1.0000 1.0000 0.0000
H 19 1.2347 2.3716 3.2380 3.3533 4.0130 4.0601
H 20 2.4059 2.3451 2.1829 3.2657 3.1512 3.5889
H 21 3.1513 2.0295 1.4155 2.8113 2.4059 2.9561
H 22 2.5069 1.1266 2.4267 2.0783 2.9898 2.8555
H 23 2.5069 1.6278 3.1671 2.3874 3.6167 3.3038
H 24 1.4158 3.3533 3.5191 4.3433 4.4726 4.8212
H 25 0.8902 4.1829 5.1350 5.1132 5.9175 5.9080
H 26 2.5120 5.7523 6.7943 6.6343 7.5557 7.4843
H 27 3.2380 6.6019 7.5792 7.4970 8.3705 8.3334
H 28 2.9083 6.4560 7.2530 7.3996 8.1043 8.1703
H 29 2.8242 6.4244 7.0993 7.3908 7.9845 8.1157
H 30 2.9035 6.4691 6.9313 7.4602 7.8644 8.1028
H 31 2.0631 5.5993 6.0630 6.5928 6.9909 7.2267
H 32 1.6788 4.4046 5.5863 5.2531 6.2770 6.1314
H 33 2.1242 5.2361 6.3252 6.1077 7.0637 6.9674
H 34 3.2069 0.6201 2.2901 1.4158 2.6200 2.2901
H 35 4.4726 2.2900 0.6200 2.6199 1.4158 2.2900
H 36 4.8212 1.4158 2.6200 0.6201 2.2901 1.4158
H 37 5.7415 2.6199 1.4158 2.2900 0.6200 1.4157
H 38 2.2900 2.8292 4.3433 3.5192 4.8212 4.4726
H 39 5.8809 2.2901 2.2901 1.4158 1.4158 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6309 0.0000
H 21 2.2129 0.7971 0.0000
H 22 1.2869 1.8728 1.9786 0.0000
H 23 1.4767 2.5703 2.7657 0.7970 0.0000
H 24 1.4674 1.3414 2.1356 2.4960 2.9097 0.0000
H 25 1.9062 3.2746 3.9967 3.0564 2.8319 2.2905
H 26 3.5582 4.9179 5.6547 4.6329 4.2672 3.8211
H 27 4.3589 5.6253 6.3862 5.4783 5.1376 4.4422
H 28 4.1178 5.1930 5.9787 5.3323 5.1153 3.9264
H 29 4.0576 4.9861 5.7808 5.3129 5.1756 3.6785
H 30 4.1111 4.7609 5.5553 5.3972 5.3889 3.4198
H 31 3.2499 3.8998 4.6961 4.5367 4.5666 2.5618
H 32 2.3826 3.9241 4.5837 3.3044 2.8718 3.0923
H 33 3.0880 4.5139 5.2286 4.1214 3.7353 3.4950
H 34 2.0000 2.3980 2.2860 0.7184 1.0201 3.1864
H 35 3.4457 2.1355 1.3413 2.8284 3.6051 3.4641
H 36 3.6200 3.7574 3.3700 2.3360 2.4457 4.7432
H 37 4.5801 3.5955 2.8161 3.5973 4.2353 4.9340
H 38 1.8396 3.3699 3.7574 1.9202 1.2046 3.2400
H 39 4.6469 4.2079 3.5650 3.4161 3.7987 5.4400
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.6639 0.0000
H 27 2.4531 0.8769 0.0000
H 28 2.2910 1.2400 0.8769 0.0000
H 29 2.3532 1.6640 1.4143 0.5374 0.0000
H 30 2.6924 2.4531 2.2911 1.4142 0.8768 0.0000
H 31 2.0000 2.2910 2.4531 1.6639 1.2399 0.8769
H 32 0.8768 1.4142 2.2911 2.4531 2.6924 3.2401
H 33 1.2399 0.5373 1.4142 1.6639 2.0000 2.6923
H 34 3.6999 5.2223 6.0828 5.9886 5.9940 6.1052
H 35 5.2974 6.9607 7.7106 7.3187 7.1214 6.8780
H 36 5.2630 6.7062 7.5792 7.5527 7.5867 7.7226
H 37 6.4863 8.1334 8.9385 8.6454 8.5056 8.3470
H 38 2.2098 3.3348 4.2101 4.3469 4.5138 4.9017
H 39 6.4723 8.0258 8.8822 8.7455 8.7044 8.7085
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.6923 0.0000
H 33 2.3531 0.8769 0.0000
H 34 5.2484 3.8503 4.6981 0.0000
H 35 6.0255 5.8267 6.5169 2.8059 0.0000
H 36 6.8678 5.3009 6.1717 1.6200 3.2400 0.0000
H 37 7.4785 6.8720 7.6478 3.2400 1.6200 2.8059
H 38 4.1741 1.9265 2.7990 2.2145 4.7431 3.4641
H 39 7.8332 6.6558 7.5033 2.8059 2.8059 1.6200
H 37 H 38 H 39
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H 37 0.0000
H 38 5.4399 0.0000
H 39 1.6199 4.9340 0.0000
ATOMIC CHARGES
O 1 -0.4446655989
O 2 -0.3931739885
O 3 -0.2264579790
N 4 -0.2757630347
C 5 0.0532545704
C 6 -0.0069445314
C 7 0.1067837312
C 8 0.0629655887
C 9 -0.0455384993
C 10 -0.0253133907
C 11 -0.0253133907
C 12 -0.0253133907
C 13 0.4010620300
C 14 -0.0585124623
C 15 -0.0585124623
C 16 -0.0615005799
C 17 -0.0615005799
C 18 -0.0617417006
H 19 0.0524988909
H 20 0.0331836637
H 21 0.0331836637
H 22 0.0575550379
H 23 0.0575550379
H 24 0.1523788024
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 0.0267782874
H 33 0.0267782874
H 34 0.0620295415
H 35 0.0620295415
H 36 0.0617664490
H 37 0.0617664490
H 38 0.2094756490
H 39 0.0617583555
BOND ANGLES
13 1 7 C2 O3 C3 120.001
1 7 10 O3 C3 C3 179.974
1 7 11 O3 C3 C3 90.000
1 7 12 O3 C3 C3 90.000
7 1 13 C3 O3 C2 120.001
38 2 8 HO O3 C3 119.998
2 8 22 O3 C3 HC 159.996
2 8 23 O3 C3 HC 80.006
8 2 38 C3 O3 HO 119.998
6 5 4 C3 C3 Nam 120.001
5 4 13 C3 Nam C2 119.998
5 4 24 C3 Nam HC 120.002
8 5 4 C3 C3 Nam 119.998
5 4 13 C3 Nam C2 119.998
5 4 24 C3 Nam HC 120.002
19 5 4 HC C3 Nam 60.003
5 4 13 C3 Nam C2 119.998
5 4 24 C3 Nam HC 120.002
24 4 13 HC Nam C2 120.000
13 4 24 C2 Nam HC 120.000
4 5 6 Nam C3 C3 120.001
5 6 9 C3 C3 Car 120.001
5 6 20 C3 C3 HC 79.995
5 6 21 C3 C3 HC 160.002
8 5 6 C3 C3 C3 120.001
5 6 9 C3 C3 Car 120.001
5 6 20 C3 C3 HC 79.995
5 6 21 C3 C3 HC 160.002
19 5 6 HC C3 C3 179.974
5 6 9 C3 C3 Car 120.001
5 6 20 C3 C3 HC 79.995
5 6 21 C3 C3 HC 160.002
4 5 8 Nam C3 C3 119.998
5 8 22 C3 C3 HC 80.003
5 8 23 C3 C3 HC 159.993
6 5 8 C3 C3 C3 120.001
5 8 22 C3 C3 HC 80.003
5 8 23 C3 C3 HC 159.993
19 5 8 HC C3 C3 59.995
5 8 22 C3 C3 HC 80.003
5 8 23 C3 C3 HC 159.993
4 5 19 Nam C3 HC 60.003
6 5 19 C3 C3 HC 179.974
8 5 19 C3 C3 HC 59.995
20 6 9 HC C3 Car 160.004
6 9 14 C3 Car Car 120.001
6 9 15 C3 Car Car 120.001
21 6 9 HC C3 Car 79.997
6 9 14 C3 Car Car 120.001
6 9 15 C3 Car Car 120.001
9 6 20 Car C3 HC 160.004
21 6 20 HC C3 HC 80.007
9 6 21 Car C3 HC 79.997
20 6 21 HC C3 HC 80.007
11 7 10 C3 C3 C3 90.000
7 10 26 C3 C3 HC 89.996
7 10 27 C3 C3 HC 179.974
7 10 28 C3 C3 HC 89.999
12 7 10 C3 C3 C3 90.000
7 10 26 C3 C3 HC 89.996
7 10 27 C3 C3 HC 179.974
7 10 28 C3 C3 HC 89.999
10 7 11 C3 C3 C3 90.000
7 11 29 C3 C3 HC 90.001
7 11 30 C3 C3 HC 179.974
7 11 31 C3 C3 HC 89.999
12 7 11 C3 C3 C3 179.974
7 11 29 C3 C3 HC 90.001
7 11 30 C3 C3 HC 179.974
7 11 31 C3 C3 HC 89.999
10 7 12 C3 C3 C3 90.000
7 12 25 C3 C3 HC 90.001
7 12 32 C3 C3 HC 179.974
7 12 33 C3 C3 HC 89.999
11 7 12 C3 C3 C3 179.974
7 12 25 C3 C3 HC 90.001
7 12 32 C3 C3 HC 179.974
7 12 33 C3 C3 HC 89.999
23 8 22 HC C3 HC 79.990
22 8 23 HC C3 HC 79.990
15 9 14 Car Car Car 119.999
9 14 16 Car Car Car 120.001
9 14 34 Car Car HC 120.002
14 9 15 Car Car Car 119.999
9 15 17 Car Car Car 120.001
9 15 35 Car Car HC 119.998
27 10 26 HC C3 HC 90.000
28 10 26 HC C3 HC 179.974
26 10 27 HC C3 HC 90.000
28 10 27 HC C3 HC 90.005
26 10 28 HC C3 HC 179.974
27 10 28 HC C3 HC 90.005
30 11 29 HC C3 HC 89.995
31 11 29 HC C3 HC 179.974
29 11 30 HC C3 HC 89.995
31 11 30 HC C3 HC 90.005
29 11 31 HC C3 HC 179.974
30 11 31 HC C3 HC 90.005
32 12 25 HC C3 HC 89.995
33 12 25 HC C3 HC 179.974
25 12 32 HC C3 HC 89.995
33 12 32 HC C3 HC 90.005
25 12 33 HC C3 HC 179.974
32 12 33 HC C3 HC 90.005
34 14 16 HC Car Car 119.997
14 16 18 Car Car Car 120.001
14 16 36 Car Car HC 119.997
16 14 34 Car Car HC 119.997
35 15 17 HC Car Car 120.002
15 17 18 Car Car Car 120.001
15 17 37 Car Car HC 120.002
17 15 35 Car Car HC 120.002
36 16 18 HC Car Car 120.002
16 18 39 Car Car HC 120.001
18 16 36 Car Car HC 120.002
37 17 18 HC Car Car 119.998
17 18 39 Car Car HC 120.001
18 17 37 Car Car HC 119.998
TORSION ANGLES
13 1 7 10 179.974
13 1 7 11 179.974
13 1 7 12 0.026
7 1 13 3 0.026
7 1 13 4 179.974
38 2 8 5 179.974
38 2 8 22 0.026
38 2 8 23 0.026
6 5 4 13 179.974
6 5 4 24 0.026
8 5 4 13 0.026
8 5 4 24 179.974
19 5 4 13 0.026
19 5 4 24 179.974
5 4 13 1 179.974
5 4 13 3 0.026
24 4 13 1 0.026
24 4 13 3 179.974
4 5 6 9 179.974
4 5 6 20 0.026
4 5 6 21 0.026
8 5 6 9 0.026
8 5 6 20 179.974
8 5 6 21 179.974
19 5 6 9 0.026
19 5 6 20 179.974
19 5 6 21 179.974
4 5 8 2 0.026
4 5 8 22 179.974
4 5 8 23 179.974
6 5 8 2 179.974
6 5 8 22 0.026
6 5 8 23 0.026
19 5 8 2 0.026
19 5 8 22 179.974
19 5 8 23 179.974
5 6 9 14 0.026
5 6 9 15 179.974
20 6 9 14 179.974
20 6 9 15 0.026
21 6 9 14 179.974
21 6 9 15 0.026
1 7 10 26 179.974
1 7 10 27 179.974
1 7 10 28 0.026
11 7 10 26 179.974
11 7 10 27 179.974
11 7 10 28 0.026
12 7 10 26 0.026
12 7 10 27 0.026
12 7 10 28 179.974
1 7 11 29 179.974
1 7 11 30 179.974
1 7 11 31 0.026
10 7 11 29 0.026
10 7 11 30 0.026
10 7 11 31 179.974
12 7 11 29 179.974
12 7 11 30 179.974
12 7 11 31 0.026
1 7 12 25 0.026
1 7 12 32 0.026
1 7 12 33 179.974
10 7 12 25 179.974
10 7 12 32 179.974
10 7 12 33 0.026
11 7 12 25 0.026
11 7 12 32 0.026
11 7 12 33 179.974
6 9 14 16 179.974
6 9 14 34 0.026
15 9 14 16 0.026
15 9 14 34 179.974
6 9 15 17 179.974
6 9 15 35 0.026
14 9 15 17 0.026
14 9 15 35 179.974
9 14 16 18 0.026
9 14 16 36 179.974
34 14 16 18 179.974
34 14 16 36 0.026
9 15 17 18 0.026
9 15 17 37 179.974
35 15 17 18 179.974
35 15 17 37 0.026
14 16 18 17 0.026
14 16 18 39 179.974
36 16 18 17 179.974
36 16 18 39 0.026
15 17 18 16 0.026
15 17 18 39 179.974
37 17 18 16 179.974
37 17 18 39 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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