|
1-Pyrenebutyric acid N-hydroxysuccinimide ester |
|
|
|
ID: 6870 CAS:114932-60-4 Supplier:SYNCHEM OHG SMILES:c1ccc2ccc3c4c2c1ccc4ccc3CCCC(=O)ON1C(=O)CCC1=O FORMULA: C24H19NO4
MASS: 385.4120
EXACT MASS: 385.1314081
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 1.6483 1.4291 0.8272 0.0000
C 5 2.4733 2.1826 1.4296 0.8250 0.0000
C 6 2.9735 2.8595 2.1856 1.4304 0.8267 0.0000
C 7 0.8229 1.4305 1.6530 1.4284 2.1820 2.4750
C 8 1.4236 1.6484 1.4307 0.8250 1.4303 1.6532
C 9 2.1691 2.8481 2.9678 2.4664 2.9679 2.8540
C 10 1.4199 2.1767 2.4704 2.1755 2.8512 2.9698
C 11 2.4637 2.9667 2.8523 2.1746 2.4684 2.1782
C 12 2.1721 2.4684 2.1794 1.4238 1.6485 1.4316
C 13 2.8412 2.9620 2.4657 1.6385 1.4231 0.8256
C 14 3.5751 3.7634 3.2854 2.4582 2.1693 1.4167
C 15 3.7571 4.1061 3.7651 2.9571 2.8442 2.1711
C 16 3.2792 3.7636 3.5818 2.8415 2.9609 2.4637
C 17 4.2663 4.3481 3.7649 2.9570 2.4588 1.6321
C 18 4.9973 5.1347 4.5779 3.7632 3.2838 2.4571
C 19 5.6953 5.7577 5.1362 4.3479 3.7637 2.9557
C 20 6.4226 6.5308 5.9333 5.1345 4.5765 3.7618
O 21 7.1242 7.1749 6.5322 5.7575 5.1350 4.3465
O 22 6.5270 6.7356 6.2133 5.3926 4.9339 4.1072
N 23 7.8492 7.9387 7.3168 6.5307 5.9322 5.1332
C 24 8.5899 8.6401 7.9884 7.2203 6.5821 5.8038
C 25 9.1674 9.2695 8.6491 7.8629 7.2619 6.4652
C 26 8.8407 9.0122 8.4431 7.6356 7.0987 6.2814
C 27 8.0168 8.1879 7.6235 6.8140 6.2873 5.4674
O 28 7.5216 7.7623 7.2569 6.4341 5.9858 5.1591
O 29 8.7920 8.7652 8.0671 7.3362 6.6408 5.9059
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.8218 0.0000
C 9 1.4177 1.6414 0.0000
C 10 0.8174 1.4209 0.8186 0.0000
C 11 1.6409 1.4216 0.8249 1.4231 0.0000
C 12 1.4203 0.8199 1.4224 1.6403 0.8199 0.0000
C 13 2.1678 1.4176 2.1707 2.4584 1.4181 0.8182
C 14 2.8388 2.1672 2.4621 2.9557 1.6372 1.4185
C 15 2.9530 2.4576 2.1687 2.8375 1.4144 1.6377
C 16 2.4563 2.1670 1.4213 2.1679 0.8155 1.4176
C 17 3.5776 2.8427 3.2870 3.7618 2.4621 2.1728
C 18 4.2677 3.5806 3.7675 4.3464 2.9612 2.8474
C 19 4.9996 4.2717 4.5804 5.1331 3.7673 3.5859
C 20 5.6966 5.0028 5.1391 5.7559 4.3521 4.2763
O 21 6.4247 5.7006 5.9361 6.5292 5.1387 5.0080
O 22 5.7555 5.1365 5.0058 5.6970 4.2739 4.3549
N 23 7.1256 6.4281 6.5354 7.1732 5.7617 5.7053
C 24 7.8838 7.1664 7.3383 7.9613 6.5565 6.4650
C 25 8.4331 7.7487 7.7798 8.4464 7.0269 7.0138
C 26 8.0769 7.4389 7.3125 8.0183 6.5956 6.6699
C 27 7.2553 6.6140 6.5145 7.2094 5.7863 5.8466
O 28 6.7355 6.1483 5.8892 6.6184 5.2016 5.3533
O 29 8.1292 7.3741 7.7149 8.2844 6.9100 6.7257
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.8197 0.0000
C 15 1.4212 0.8231 0.0000
C 16 1.6382 1.4199 0.8167 0.0000
C 17 1.4251 0.8249 1.4281 2.1738 0.0000
C 18 2.1783 1.4289 1.6504 2.4671 0.8250 0.0000
C 19 2.8541 2.1827 2.4755 3.2922 1.4290 0.8251
C 20 3.5918 2.8578 2.9755 3.7737 2.1827 1.4289
O 21 4.2830 3.5961 3.7815 4.5863 2.8579 2.1827
O 22 3.7758 2.9746 2.8595 3.5907 2.4751 1.6500
N 23 5.0142 4.2868 4.3667 5.1458 3.5962 2.8579
C 24 5.7489 5.0488 5.1706 5.9567 4.3241 3.6243
C 25 6.3379 5.5968 5.6179 6.3711 4.9242 4.1703
C 26 6.0526 5.2717 5.1817 5.8920 4.6791 3.8778
C 27 5.2278 4.4469 4.3719 5.0966 3.8586 3.0540
O 28 4.8090 3.9992 3.7979 4.4685 3.5270 2.7020
O 29 5.9652 5.3329 5.5689 6.3764 4.5536 3.9489
C 19 C 20 O 21 O 22 N 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 0.8250 0.0000
O 21 1.4289 0.8250 0.0000
O 22 1.4290 0.8250 1.4289 0.0000
N 23 2.1828 1.4290 0.8250 1.6499 0.0000
C 24 2.8954 2.2054 1.4675 2.4690 0.8220 0.0000
C 25 3.5151 2.7462 2.1326 2.7860 1.3325 0.8250
C 26 3.3438 2.5233 2.1336 2.3255 1.3340 1.3350
C 27 2.5461 1.7213 1.4697 1.5124 0.8259 1.3349
O 28 2.4058 1.6405 1.7945 1.0521 1.4715 2.1344
O 29 3.1513 2.6138 1.7919 3.0652 1.4675 0.8249
C 25 C 26 C 27 O 28 O 29
-------------------------------------------------------
C 25 0.0000
C 26 0.8251 0.0000
C 27 1.3349 0.8251 0.0000
O 28 2.1350 1.4707 0.8249 0.0000
O 29 1.4701 2.1348 2.1347 2.9035 0.0000
ATOMIC CHARGES
C 1 -0.0000000005
C 2 0.0000000000
C 3 -0.0000000010
C 4 -0.0000002446
C 5 -0.0000098897
C 6 -0.0003126506
C 7 -0.0000001218
C 8 -0.0000096461
C 9 -0.0000002456
C 10 -0.0000000015
C 11 -0.0000195341
C 12 -0.0003031283
C 13 -0.0039634043
C 14 -0.0221643227
C 15 -0.0042663106
C 16 -0.0003225278
C 17 0.0269255652
C 18 0.0164004905
C 19 0.1121055717
C 20 0.3403592541
O 21 -0.3366220197
O 22 -0.2479309191
N 23 -0.0622005169
C 24 0.2642906060
C 25 0.0983550409
C 26 0.0983550409
C 27 0.2642906060
O 28 -0.2714783453
O 29 -0.2714783453
BOND ANGLES
17 14 15 C3 Car Car 120.113
14 15 16 Car Car Car 119.967
8 7 1 Car Car Car 119.898
7 1 2 Car Car Car 120.178
15 14 17 Car Car C3 120.113
14 17 18 Car C3 C3 119.999
1 7 8 Car Car Car 119.898
7 8 12 Car Car Car 119.795
7 8 4 Car Car Car 120.306
4 8 12 Car Car Car 119.900
8 12 13 Car Car Car 119.858
12 11 9 Car Car Car 119.715
11 9 10 Car Car Car 119.969
22 20 21 O2 C2 O3 119.991
20 21 23 C2 O3 Nam 120.002
12 8 4 Car Car Car 119.900
8 4 5 Car Car Car 120.187
21 20 22 O3 C2 O2 119.991
9 11 12 Car Car Car 119.715
11 12 13 Car Car Car 119.930
29 24 25 O2 C2 C3 125.995
24 25 26 C2 C3 C3 108.001
28 27 23 O2 C2 Nam 126.097
27 23 24 C2 Nam C2 108.201
23 27 28 Nam C2 O2 126.097
25 24 29 C3 C2 O2 125.995
TORSION ANGLES
4 5 6 13 0.026
6 13 14 15 179.974
6 13 14 17 0.026
12 13 14 15 0.026
12 13 14 17 179.974
5 6 13 14 179.974
5 6 13 12 0.026
13 14 15 16 0.026
17 14 15 16 179.974
2 3 4 8 0.026
2 3 4 5 179.974
14 15 16 11 0.026
15 16 11 9 179.974
15 16 11 12 0.026
8 7 1 2 0.026
10 7 1 2 179.974
13 14 17 18 179.974
15 14 17 18 0.026
1 7 8 12 179.974
1 7 8 4 0.026
10 7 8 12 0.026
10 7 8 4 179.974
14 17 18 19 179.974
7 8 12 11 0.026
7 8 12 13 179.974
4 8 12 11 179.974
4 8 12 13 0.026
17 18 19 20 179.974
7 1 2 3 0.026
18 19 20 21 179.974
18 19 20 22 0.026
16 11 9 10 179.974
12 11 9 10 0.026
19 20 21 23 179.974
22 20 21 23 0.026
7 8 4 3 0.026
7 8 4 5 179.974
12 8 4 3 179.974
12 8 4 5 0.026
11 9 10 7 0.026
20 21 23 24 179.974
20 21 23 27 0.026
21 23 24 25 179.974
21 23 24 29 0.026
27 23 24 25 0.026
27 23 24 29 179.974
9 10 7 1 179.974
9 10 7 8 0.026
3 4 5 6 179.974
8 4 5 6 0.026
16 11 12 8 179.974
16 11 12 13 0.026
9 11 12 8 0.026
9 11 12 13 179.974
23 24 25 26 0.026
29 24 25 26 179.974
24 25 26 27 0.026
25 26 27 23 0.026
25 26 27 28 179.974
26 27 23 21 179.974
26 27 23 24 0.026
28 27 23 21 0.026
28 27 23 24 179.974
1 2 3 4 0.026
8 12 13 14 179.974
8 12 13 6 0.026
11 12 13 14 0.026
11 12 13 6 179.974
CHIRAL ATOMS
N 23 is chiral: counterclockwise
|