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[2-Hydroxy-2-(4-nitro-phenyl)-ethyl]-carbamic acid tert-butyl ester |
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ID: B204075 CAS:939757-25-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)[N+](=O)[O-] FORMULA: C13H18N2O5
MASS: 282.2924
EXACT MASS: 282.1215717
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.5855 1.7979 1.5855 1.0374 0.5980 1.0375
C 8 2.0749 2.1599 1.7969 1.1969 1.0357 1.5840
N 9 2.6099 2.7441 2.3948 1.7948 1.5820 2.0731
O 10 1.7969 2.1599 2.0748 1.5839 1.0356 1.1969
O 11 2.1570 2.3935 2.1570 1.5813 1.1935 1.5813
C 12 1.7946 2.1576 2.0729 1.5822 1.0337 1.1946
C 13 2.3314 2.7371 2.6708 2.1722 1.6316 1.7380
C 14 1.3117 1.5919 1.4750 1.0018 0.4358 0.7406
C 15 1.5821 2.0729 2.1577 1.7947 1.1947 1.0336
C 16 2.7412 2.9915 2.7412 2.1551 1.7915 2.1551
O 17 2.9905 3.3310 3.1653 2.6059 2.1537 2.3905
N 18 1.0398 0.5998 1.0383 1.5867 1.7998 1.5877
O 19 0.6008 0.5976 1.1976 1.5859 1.5871 1.2008
O 20 1.2001 0.6001 0.6008 1.2008 1.5881 1.5878
C 7 C 8 N 9 O 10 O 11 C 12
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C 7 0.0000
C 8 0.5979 0.0000
N 9 1.0356 0.5979 0.0000
O 10 0.5979 1.0356 1.1958 0.0000
O 11 0.5956 0.5968 0.5992 0.5966 0.0000
C 12 0.5969 1.0357 1.1971 0.0023 0.5979 0.0000
C 13 1.1536 1.4308 1.3372 0.5960 0.8456 0.5979
C 14 0.3112 0.9018 1.3389 0.5998 0.8455 0.5979
C 15 1.0357 1.5824 1.7950 0.5992 1.1958 0.5979
C 16 1.1936 1.0337 0.5969 1.0336 0.5980 1.0357
O 17 1.5798 1.5802 1.1948 1.1936 1.0357 1.1959
N 18 2.3977 2.7457 3.3348 2.7462 2.9933 2.7440
O 19 2.1614 2.6113 3.1691 2.3977 2.7433 2.3954
O 20 2.1620 2.3977 2.9956 2.6123 2.7439 2.6103
C 13 C 14 C 15 C 16 O 17 N 18
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C 13 0.0000
C 14 1.1958 0.0000
C 15 0.8456 0.8455 0.0000
C 16 0.9005 1.4315 1.5820 0.0000
O 17 0.7410 1.7395 1.5820 0.5979 0.0000
N 18 3.3148 2.1878 2.6103 3.5913 3.9248 0.0000
O 19 2.9287 1.9010 2.1598 3.3326 3.5913 0.5980
O 20 3.2050 2.0175 2.6101 3.3330 3.7380 0.5979
O 19 O 20
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O 19 0.0000
O 20 1.0356 0.0000
ATOMIC CHARGES
C 1 0.0750246703
C 2 0.2900388008
C 3 0.0750246703
C 4 0.0045245775
C 5 0.0098668319
C 6 0.0045245775
C 7 0.1959280392
C 8 0.1559682237
N 9 -0.1656435877
O 10 -0.2163738302
O 11 -0.4407964037
C 12 0.1378771195
C 13 0.0437421792
C 14 0.0437421792
C 15 0.0437421792
C 16 0.4209883097
O 17 -0.2245659126
N 18 0.0809136651
O 19 0.0414810530
O 20 -0.5760073424
BOND ANGLES
6 5 7 Car Car C3 120.008
5 7 8 Car C3 C3 120.013
5 7 10 Car C3 O3 119.991
10 7 8 O3 C3 C3 119.996
7 8 9 C3 C3 Nam 120.009
8 7 10 C3 C3 O3 119.996
3 2 18 Car Car Ntr 119.856
2 18 19 Car Ntr O2 59.857
2 18 20 Car Ntr O- 60.139
18 2 3 Ntr Car Car 119.856
2 3 4 Car Car Car 119.999
16 11 12 C2 O3 C3 119.997
11 12 13 O3 C3 C3 90.000
11 12 14 O3 C3 C3 89.992
11 12 15 O3 C3 C3 179.974
14 12 13 C3 C3 C3 179.974
15 12 13 C3 C3 C3 90.008
13 12 14 C3 C3 C3 179.974
15 12 14 C3 C3 C3 90.000
13 12 15 C3 C3 C3 90.008
14 12 15 C3 C3 C3 90.000
12 11 16 C3 O3 C2 119.997
11 16 17 O3 C2 O2 119.999
7 5 6 C3 Car Car 120.008
5 6 1 Car Car Car 119.999
20 18 19 O- Ntr O2 119.996
19 18 20 O2 Ntr O- 119.996
TORSION ANGLES
4 5 7 8 0.026
4 5 7 10 179.974
6 5 7 8 179.974
6 5 7 10 0.026
5 7 8 9 179.974
10 7 8 9 0.026
7 8 9 16 0.026
8 9 16 17 179.974
8 9 16 11 0.026
1 2 18 19 0.026
1 2 18 20 179.974
3 2 18 19 179.974
3 2 18 20 0.026
6 1 2 18 179.974
6 1 2 3 0.026
18 2 3 4 179.974
1 2 3 4 0.026
2 3 4 5 0.026
16 11 12 13 0.026
16 11 12 14 179.974
16 11 12 15 179.974
12 11 16 9 179.974
12 11 16 17 0.026
3 4 5 7 179.974
3 4 5 6 0.026
7 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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