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Digam
4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid |
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ID: BBC/478 Supplier:Aronis SMILES:C1(=O)OC(OC(=O)/C1=C\NCCCC(=O)O)(C)C FORMULA: C11H15NO6
MASS: 257.2399
EXACT MASS: 257.0899372
INTERATOMIC DISTANCES
C 1 O 2 C 3 O 4 C 5 C 6
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C 1 0.0000
O 2 0.8250 0.0000
C 3 1.4241 0.8208 0.0000
O 4 1.6457 1.4240 0.8208 0.0000
C 5 1.4240 1.6457 1.4241 0.8250 0.0000
C 6 0.8250 1.4314 1.6500 1.4314 0.8250 0.0000
C 7 1.4314 2.1859 2.4750 2.1859 1.4314 0.8250
N 8 2.1838 2.8611 2.9773 2.4834 1.6584 1.4298
C 9 2.4778 2.9808 2.8652 2.1960 1.4411 1.6528
C 10 3.3028 3.7873 3.6051 2.8733 2.1955 2.4778
C 11 3.7843 4.1334 3.7925 2.9921 2.4877 2.9781
C 12 4.5969 4.9583 4.6057 3.7983 3.3126 3.7840
O 13 5.1561 5.4192 4.9639 4.1432 3.7926 4.3692
O 14 4.9527 5.4170 5.1628 4.3824 3.7934 4.1277
O 15 0.8250 1.4277 2.1772 2.4707 2.1787 1.4277
O 16 2.1787 2.4707 2.1772 1.4277 0.8250 1.4277
C 17 1.6416 0.8166 0.8281 1.6488 2.1787 2.1807
C 18 2.1742 1.6408 0.8201 0.8208 1.6458 2.1809
C 7 N 8 C 9 C 10 C 11 C 12
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C 7 0.0000
N 8 0.8222 0.0000
C 9 1.4265 0.8250 0.0000
C 10 2.1801 1.4289 0.8250 0.0000
C 11 2.8555 2.1828 1.4289 0.8250 0.0000
C 12 3.5935 2.8579 2.1827 1.4289 0.8249 0.0000
O 13 4.2844 3.5961 2.8579 2.1828 1.4289 0.8250
O 14 3.7778 2.9745 2.4749 1.6499 1.4289 0.8250
O 15 1.6521 2.4743 2.9756 3.7812 4.3671 5.1533
O 16 1.6521 1.4403 0.8411 1.4456 1.6628 2.4877
C 17 2.9719 3.5962 3.6027 4.3741 4.6067 5.4237
C 18 2.9732 3.3042 2.9849 3.6102 3.6149 4.3855
O 13 O 14 O 15 O 16 C 17 C 18
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O 13 0.0000
O 14 1.4290 0.0000
O 15 5.7769 5.4100 0.0000
O 16 2.9842 2.9896 2.8554 0.0000
C 17 5.7919 5.9601 2.1705 2.9707 0.0000
C 18 4.6161 5.0364 2.9652 2.1783 1.4292 0.0000
ATOMIC CHARGES
C 1 0.3512145304
O 2 -0.4169889780
C 3 0.2757820091
O 4 -0.4169889780
C 5 0.3512145304
C 6 0.1671264405
C 7 0.0930401987
N 8 -0.2358669567
C 9 0.1128327542
C 10 0.0351284330
C 11 0.1158778063
C 12 0.3649183885
O 13 -0.2456530207
O 14 -0.2456530207
O 15 -0.2445211041
O 16 -0.2445211041
C 17 0.0915290357
C 18 0.0915290357
BOND ANGLES
17 3 4 C3 C3 O3 179.711
3 4 5 C3 O3 C2 119.832
18 3 4 C3 C3 O3 60.030
3 4 5 C3 O3 C2 119.832
16 5 6 O2 C2 C2 119.831
5 6 7 C2 C2 C2 120.338
14 12 13 O.co2 Cac O.co2 120.002
13 12 14 O.co2 Cac O.co2 120.002
2 1 15 O3 C2 O2 119.831
6 1 15 C2 C2 O2 119.831
15 1 2 O2 C2 O3 119.831
1 2 3 C2 O3 C3 119.832
6 1 2 C2 C2 O3 120.338
1 2 3 C2 O3 C3 119.832
6 5 16 C2 C2 O2 119.831
4 3 17 O3 C3 C3 179.711
18 3 17 C3 C3 C3 120.259
15 1 6 O2 C2 C2 119.831
1 6 7 C2 C2 C2 120.338
2 1 6 O3 C2 C2 120.338
1 6 7 C2 C2 C2 120.338
4 3 18 O3 C3 C3 60.030
17 3 18 C3 C3 C3 120.259
TORSION ANGLES
7 8 9 10 179.974
1 2 3 4 0.026
1 2 3 17 179.974
1 2 3 18 179.974
8 9 10 11 179.974
2 3 4 5 0.026
17 3 4 5 0.026
18 3 4 5 179.974
9 10 11 12 179.974
3 4 5 6 0.026
3 4 5 16 179.974
10 11 12 13 179.974
10 11 12 14 0.026
4 5 6 7 179.974
4 5 6 1 0.026
16 5 6 7 0.026
16 5 6 1 179.974
5 6 7 8 0.026
1 6 7 8 179.974
15 1 2 3 179.974
6 1 2 3 0.026
6 7 8 9 0.026
15 1 6 5 179.974
15 1 6 7 0.026
2 1 6 5 0.026
2 1 6 7 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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