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N-Trityl-L-serine methyl ester |
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ID: B204127 CAS:4465-44-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N(C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C(=O)OC)CO FORMULA: C23H23NO3
MASS: 361.4336
EXACT MASS: 361.1677936
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8167 0.0000
C 3 0.8250 1.6417 0.0000
C 4 1.4301 2.1784 0.8269 0.0000
C 5 1.2450 0.8321 1.9383 2.6606 0.0000
C 6 1.1004 0.8288 1.7631 1.9775 1.6606 0.0000
C 7 1.6290 0.8267 2.4499 2.9006 1.2434 1.0739
O 8 2.1835 2.9691 1.4301 0.8250 3.3657 2.8018
O 9 1.6502 2.1821 1.4292 0.8233 2.8603 1.6783
C 10 1.4280 2.1716 0.8233 1.4292 2.1659 2.4978
O 11 1.6466 2.1685 1.4250 2.1811 1.8473 2.7325
C 12 2.2272 1.4286 3.0426 3.6051 1.3401 1.8934
C 13 2.0807 1.4231 2.8334 3.0790 2.0367 1.1056
C 14 1.9228 1.4393 2.5914 2.7175 2.1892 0.8336
C 15 1.1544 1.4328 1.4067 1.2930 2.2011 0.8300
C 16 1.3573 1.4395 1.7153 2.5353 0.8366 2.2037
C 17 2.0421 1.4359 2.7632 3.4699 0.8257 2.1841
C 18 2.4735 2.9736 2.1811 1.4250 3.6779 2.3783
C 19 1.9817 2.1887 2.1078 1.6994 2.9935 1.4328
C 20 2.9934 2.1782 3.8171 4.3207 2.1612 2.4639
C 21 2.8901 2.1783 3.6567 3.8968 2.6530 1.9301
C 22 2.1885 2.1975 2.4634 3.2902 1.4395 2.9985
C 23 2.6666 2.1951 3.2784 4.0523 1.4334 2.9841
C 24 2.5109 2.1960 3.0318 2.9350 2.9869 1.4393
C 25 2.7280 2.4947 3.1600 3.9801 1.6626 3.3232
C 26 3.2688 2.4729 4.0825 4.4514 2.7017 2.4841
C 27 2.5338 2.4864 2.8384 2.5225 3.3181 1.6576
C 7 O 8 O 9 C 10 O 11 C 12
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C 7 0.0000
O 8 3.7153 0.0000
O 9 2.7336 1.4280 0.0000
C 10 2.9965 1.6502 2.1811 0.0000
O 11 2.9330 2.4735 2.8542 0.8233 0.0000
C 12 0.8280 4.3973 3.5258 3.4438 3.1874 0.0000
C 13 0.8197 3.9014 2.6900 3.5084 3.5896 1.4341
C 14 1.1180 3.5278 2.2454 3.3309 3.5286 1.8645
C 15 1.8952 2.0880 0.8499 2.2282 2.7017 2.7014
C 16 2.0512 3.0935 2.9658 1.6157 1.0831 2.1524
C 17 1.3519 4.1889 3.6007 2.9575 2.5275 0.9072
C 18 3.4521 1.6466 0.8233 2.8542 3.5905 4.2659
C 19 2.4724 2.3335 0.9100 2.9222 3.4805 3.3004
C 20 1.4245 5.1303 4.1411 4.2575 4.0083 0.8226
C 21 1.4231 4.7165 3.4618 4.3138 4.3384 1.6547
C 22 2.6711 3.7612 3.7789 2.1565 1.3957 2.5402
C 23 2.1820 4.7011 4.2937 3.2818 2.6739 1.6291
C 24 1.9451 3.6801 2.2717 3.8317 4.1568 2.6616
C 25 2.7272 4.5196 4.3734 2.9558 2.2224 2.3423
C 26 1.6462 5.2762 4.1209 4.6407 4.5187 1.4290
C 27 2.4929 3.1688 1.7459 3.6617 4.1373 3.2854
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.5150 0.0000
C 15 1.8571 1.4449 0.0000
C 16 2.8082 2.8785 2.5027 0.0000
C 17 2.1464 2.4649 2.8684 1.4450 0.0000
C 18 3.2752 2.7845 1.5670 3.7816 4.4035 0.0000
C 19 2.1672 1.6618 0.8288 3.3314 3.6038 1.1490
C 20 1.6529 2.1633 3.2939 2.9637 1.6175 4.8245
C 21 0.8267 1.2166 2.6504 3.4725 2.5317 3.9797
C 22 3.4747 3.6154 3.3346 0.8321 1.6650 4.5880
C 23 2.9669 3.2964 3.6162 1.6660 0.8316 5.1111
C 24 1.2354 0.8288 1.6696 3.6240 3.2936 2.5751
C 25 3.5448 3.7942 3.8150 1.4450 1.4455 5.1954
C 26 1.4365 1.9259 3.2797 3.5363 2.3244 4.7081
C 27 1.9334 1.4362 1.4431 3.8139 3.7827 1.8455
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 3.7719 0.0000
C 21 2.8383 1.4330 0.0000
C 22 4.1633 3.2825 4.0517 0.0000
C 23 4.3834 2.1506 3.2836 1.4409 0.0000
C 24 1.4449 2.8408 1.5887 4.3929 4.1251 0.0000
C 25 4.6287 2.9536 3.9770 0.8327 0.8350 4.6130
C 26 3.5865 0.8231 0.8338 3.9691 2.9446 2.4142
C 27 0.8360 3.5839 2.4098 4.6301 4.6042 0.8317
C 25 C 26 C 27
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C 25 0.0000
C 26 3.7246 0.0000
C 27 4.9805 3.2254 0.0000
ATOMIC CHARGES
N 1 -0.1964465661
C 2 0.1160765509
C 3 0.2053399976
C 4 0.3357636659
C 5 -0.0004360503
C 6 -0.0004360503
C 7 -0.0004360503
O 8 -0.2484597740
O 9 -0.4433859772
C 10 0.2107400934
O 11 -0.2182332512
C 12 -0.0023538867
C 13 -0.0023538867
C 14 -0.0023538867
C 15 -0.0023538867
C 16 -0.0023538867
C 17 -0.0023538867
C 18 0.2556477993
C 19 -0.0002593034
C 20 -0.0002593034
C 21 -0.0002593034
C 22 -0.0002593034
C 23 -0.0002593034
C 24 -0.0002593034
C 25 -0.0000184157
C 26 -0.0000184157
C 27 -0.0000184157
BOND ANGLES
26 20 12 Car Car Car 120.533
20 12 7 Car Car Car 119.314
25 22 16 Car Car Car 120.450
22 16 5 Car Car Car 119.221
27 24 14 Car Car Car 119.741
24 14 6 Car Car Car 119.951
12 20 26 Car Car Car 120.533
20 26 21 Car Car Car 119.742
14 24 27 Car Car Car 119.741
24 27 19 Car Car Car 120.074
16 22 25 Car Car Car 120.450
22 25 23 Car Car Car 119.531
TORSION ANGLES
5 2 1 3 0.026
6 2 1 3 179.974
7 2 1 3 179.974
4 3 1 2 179.974
10 3 1 2 0.026
8 4 3 1 179.974
8 4 3 10 0.026
9 4 3 1 0.026
9 4 3 10 179.974
16 5 2 1 0.026
16 5 2 6 179.974
16 5 2 7 179.974
17 5 2 1 179.974
17 5 2 6 0.026
17 5 2 7 0.026
14 6 2 1 179.974
14 6 2 5 0.026
14 6 2 7 0.026
15 6 2 1 0.026
15 6 2 5 179.974
15 6 2 7 179.974
12 7 2 1 179.974
12 7 2 5 0.026
12 7 2 6 179.974
13 7 2 1 0.026
13 7 2 5 179.974
13 7 2 6 0.026
18 9 4 3 179.974
18 9 4 8 0.026
11 10 3 1 0.026
11 10 3 4 179.974
20 12 7 2 179.974
20 12 7 13 0.026
21 13 7 2 179.974
21 13 7 12 0.026
24 14 6 2 179.974
24 14 6 15 0.026
19 15 6 2 179.974
19 15 6 14 0.026
22 16 5 2 179.974
22 16 5 17 0.026
23 17 5 2 179.974
23 17 5 16 0.026
27 19 15 6 0.026
26 20 12 7 0.026
26 21 13 7 0.026
25 22 16 5 0.026
25 23 17 5 0.026
27 24 14 6 0.026
22 25 23 17 0.026
20 26 21 13 0.026
24 27 19 15 0.026
12 20 26 21 0.026
14 24 27 19 0.026
16 22 25 23 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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