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N-Succinimidyl 4-(4-maleimidophenyl)butyrate |
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ID: 6869 CAS:79886-55-8 Supplier:SYNCHEM OHG SMILES:N1(C(=O)CCC1=O)OC(=O)CCCc1ccc(cc1)N1C(=O)C=CC1=O FORMULA: C18H16N2O6
MASS: 356.3294
EXACT MASS: 356.1008362
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 C 5 C 6
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N 1 0.0000
C 2 0.8334 0.0000
C 3 0.8174 1.3329 0.0000
O 4 0.8233 1.4749 1.4651 0.0000
C 5 1.4250 1.7213 2.1991 0.8233 0.0000
C 6 1.3323 1.3300 0.8263 2.1321 2.7406 0.0000
C 7 1.3402 0.8229 1.3363 2.1371 2.5211 0.8233
O 8 1.4763 0.8267 2.1325 1.7960 1.6365 2.1331
O 9 1.4618 2.1311 0.8208 1.7935 2.6130 1.4634
O 10 1.6501 1.5125 2.4639 1.4300 0.8250 2.7807
C 11 3.5863 3.8515 4.3134 2.8500 2.1769 4.9132
C 12 2.1769 2.5444 2.8888 1.4250 0.8233 3.5089
C 13 2.8500 3.0483 3.6146 2.1769 1.4250 4.1602
C 14 4.2774 4.4391 5.0378 3.5886 2.8524 5.5851
C 15 4.3527 4.3573 5.1537 3.7701 2.9658 5.5993
C 16 5.1390 5.0878 5.9466 4.5824 3.7714 6.3586
C 17 5.7620 5.7864 6.5543 5.1411 4.3564 7.0231
C 18 5.6994 5.8429 6.4572 5.0034 4.2744 7.0058
C 19 5.0019 5.2185 5.7354 4.2722 3.5838 6.3243
N 20 6.5359 6.5144 7.3359 5.9386 5.1435 7.7757
C 21 6.8181 6.6980 7.6316 6.2921 5.4759 7.9981
C 22 7.6395 7.5228 8.4521 7.1032 6.2897 8.8230
C 23 7.8657 7.8329 8.6658 7.2655 6.4728 9.1016
C 24 7.2221 7.2503 8.0099 6.5850 5.8108 8.4880
O 25 7.3347 7.4547 8.0946 6.6404 5.9098 8.6366
O 26 6.4387 6.2303 7.2561 5.9909 5.1676 7.5514
C 7 O 8 O 9 O 10 C 11 C 12
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C 7 0.0000
O 8 1.4725 0.0000
O 9 2.1297 2.9006 0.0000
O 10 2.3235 1.0476 3.0633 0.0000
C 11 4.6701 3.5137 4.5520 2.4663 0.0000
C 12 3.3403 2.3990 3.1525 1.4259 1.4250 0.0000
C 13 3.8701 2.6904 3.9471 1.6430 0.8233 0.8233
C 14 5.2618 3.9849 5.3307 2.9656 0.8250 2.1791
C 15 5.1645 3.7768 5.5602 2.8448 1.4269 2.4686
C 16 5.8802 4.4528 6.3748 3.5827 2.1794 3.2929
C 17 6.5930 5.1950 6.9163 4.2739 2.4713 3.7734
C 18 6.6640 5.3436 6.7264 4.3505 2.1751 3.5849
C 19 6.0411 4.7937 5.9606 3.7655 1.4222 2.8472
N 20 7.3096 5.8827 7.7209 5.0061 3.2963 4.5865
C 21 7.4634 6.0028 8.0856 5.2192 3.8357 5.0121
C 22 8.2868 6.8246 8.8961 6.0438 4.5799 5.8039
C 23 8.6224 7.1840 9.0446 6.3279 4.5788 5.9030
C 24 8.0549 6.6465 8.3478 5.7379 3.8335 5.1960
O 25 8.2728 6.9179 8.3558 5.9512 3.8045 5.2206
O 26 6.9625 5.4906 7.7746 4.8013 3.8089 4.8134
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.4274 0.0000
C 15 1.6453 0.8252 0.0000
C 16 2.4696 1.4265 0.8243 0.0000
C 17 2.9692 1.6463 1.4291 0.8258 0.0000
C 18 2.8494 1.4220 1.6501 1.4319 0.8293 0.0000
C 19 2.1746 0.8194 1.4283 1.6505 1.4305 0.8229
N 20 3.7756 2.4713 2.1832 1.4304 0.8250 1.4334
C 21 4.1889 3.0268 2.5437 1.7197 1.4659 2.2092
C 22 4.9820 3.7590 3.3415 2.5217 2.1299 2.7486
C 23 5.0977 3.7580 3.5130 2.7454 2.1297 2.5240
C 24 4.4082 3.0245 2.8935 2.2052 1.4653 1.7215
O 25 4.4850 3.0580 3.1481 2.6128 1.7898 1.6374
O 26 4.0016 3.0625 2.4027 1.6374 1.7905 2.6170
C 19 N 20 C 21 C 22 C 23 C 24
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C 19 0.0000
N 20 2.1843 0.0000
C 21 2.8955 0.8225 0.0000
C 22 3.5143 1.3302 0.8250 0.0000
C 23 3.3421 1.3299 1.3350 0.8251 0.0000
C 24 2.5441 0.8215 1.3349 1.3349 0.8250 0.0000
O 25 2.4022 1.4679 2.1344 2.1351 1.4710 0.8250
O 26 3.1504 1.4689 0.8250 1.4712 2.1353 2.1343
O 25 O 26
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O 25 0.0000
O 26 2.9028 0.0000
ATOMIC CHARGES
N 1 -0.0622005169
C 2 0.2642906060
C 3 0.2642906060
O 4 -0.3366220197
C 5 0.3403592541
C 6 0.0983550409
C 7 0.0983550409
O 8 -0.2714783453
O 9 -0.2714783453
O 10 -0.2479309191
C 11 0.0269265167
C 12 0.1121055717
C 13 0.0164004944
C 14 -0.0220912726
C 15 -0.0029755878
C 16 0.0150131742
C 17 0.0612238416
C 18 0.0150131742
C 19 -0.0029755878
N 20 -0.2010949649
C 21 0.2590352467
C 22 0.0633693748
C 23 0.0633693748
C 24 0.2590352467
O 25 -0.2691475022
O 26 -0.2691475022
BOND ANGLES
3 6 7 C2 C3 C3 108.203
6 7 2 C3 C3 C2 107.790
13 11 14 C3 C3 Car 119.994
11 14 15 C3 Car Car 119.694
20 17 18 Nam Car Car 120.105
17 18 19 Car Car Car 119.957
7 6 3 C3 C3 C2 108.203
6 3 1 C3 C2 Nam 108.299
18 17 20 Car Car Nam 120.105
17 20 21 Car Nam C2 125.690
14 11 13 Car C3 C3 119.994
11 13 12 C3 C3 C3 119.863
26 21 22 O2 C2 C2 126.156
21 22 23 C2 C2 C2 108.002
25 24 20 O2 C2 Nam 126.131
24 20 21 C2 Nam C2 108.575
20 24 25 Nam C2 O2 126.131
22 21 26 C2 C2 O2 126.156
TORSION ANGLES
3 6 7 2 0.026
13 11 14 15 0.026
13 11 14 19 179.974
7 2 1 3 0.026
7 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
11 14 15 16 179.974
19 14 15 16 0.026
6 3 1 2 0.026
6 3 1 4 179.974
9 3 1 2 179.974
9 3 1 4 0.026
14 15 16 17 0.026
5 4 1 2 0.026
5 4 1 3 179.974
15 16 17 18 0.026
15 16 17 20 179.974
10 5 4 1 0.026
12 5 4 1 179.974
16 17 18 19 0.026
20 17 18 19 179.974
7 6 3 1 0.026
7 6 3 9 179.974
17 18 19 14 0.026
18 19 14 11 179.974
18 19 14 15 0.026
6 7 2 1 0.026
6 7 2 8 179.974
16 17 20 21 0.026
16 17 20 24 179.974
18 17 20 21 179.974
18 17 20 24 0.026
17 20 21 22 179.974
17 20 21 26 0.026
24 20 21 22 0.026
24 20 21 26 179.974
14 11 13 12 179.974
20 21 22 23 0.026
26 21 22 23 179.974
21 22 23 24 0.026
22 23 24 20 0.026
22 23 24 25 179.974
23 24 20 17 179.974
23 24 20 21 0.026
25 24 20 17 0.026
25 24 20 21 179.974
13 12 5 4 179.974
13 12 5 10 0.026
11 13 12 5 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 20 is chiral: counterclockwise
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