|
7-Phenyl acetamido-3-Hydroxy-3-Cephem-4-Carboxylic acid Diphenylmethyl ester , 3-OH |
|
|
|
ID: B184446 CAS:54639-48-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N12C(=C(CSC2C(C1=O)NC(=O)Cc1ccccc1)O)C(=O)OC(c1ccccc1)c1ccccc1 FORMULA: C28H24N2O5S
MASS: 500.5656
EXACT MASS: 500.1405929
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.7426 0.0000
C 3 0.7375 1.4332 0.0000
C 4 0.7459 1.2801 1.0519 0.0000
C 5 1.0461 1.7713 0.7417 0.7417 0.0000
C 6 1.2864 0.7458 1.7804 1.9632 2.3151 0.0000
S 7 1.2998 1.4876 1.7849 0.7468 1.4362 2.2333
C 8 1.2958 0.7442 2.0333 1.4864 2.1609 1.2848
O 9 1.9677 1.2931 2.5167 2.5732 3.0125 0.7418
N 10 1.6890 2.4316 1.1042 1.4820 0.7427 2.8749
C 11 2.5681 1.9659 3.0094 3.2318 3.5906 1.2818
C 12 1.9272 2.6287 1.1971 1.9910 1.2895 2.8926
C 13 1.4946 1.2834 2.1641 1.2875 2.0292 1.9623
O 14 1.0371 1.4300 0.7375 1.6547 1.4792 1.4354
O 15 1.4792 1.2864 1.6603 2.2250 2.3454 0.7426
O 16 1.6719 2.2595 0.9839 2.0127 1.4834 2.3558
C 17 3.2359 2.5753 3.7272 3.8554 4.2747 1.9623
C 18 2.6760 2.2333 2.9466 3.4029 3.6165 1.4876
C 19 2.6693 3.3667 1.9379 2.6962 1.9682 3.5940
O 20 1.9743 1.2918 2.7029 2.2296 2.8959 1.4853
C 21 3.1816 3.8243 2.4467 3.3261 2.6253 3.9273
C 22 2.2250 1.9687 2.3506 2.9708 3.0621 1.2885
C 23 3.4012 2.9750 3.6196 4.1344 4.3126 2.2292
C 24 3.8554 3.2394 4.2753 4.5133 4.8751 2.5691
C 25 3.4015 2.6783 3.9906 3.9251 4.4450 2.2210
C 26 3.9000 4.5602 3.1625 3.9837 3.2593 4.6790
C 27 3.1250 3.6747 2.4327 3.4299 2.8067 3.6386
C 28 3.7042 3.4018 3.7826 4.4501 4.5115 2.6740
C 29 4.5142 3.8606 4.9745 5.1407 5.5479 3.2328
C 30 4.1277 3.3980 4.7265 4.6273 5.1684 2.9585
C 31 2.6720 2.5748 2.6015 3.4026 3.3426 1.9665
C 32 3.7969 4.2950 3.1310 4.1486 3.5426 4.1713
C 33 4.4565 5.0734 3.7265 4.6170 3.9109 5.1042
C 34 4.6329 3.9278 5.1747 5.1907 5.6789 3.3952
C 35 4.4180 4.9625 3.7193 4.6953 4.0383 4.8852
C 36 3.3929 3.2352 3.3385 4.1292 4.0799 2.5698
S 7 C 8 O 9 N 10 C 11 C 12
------------------------------------------------------------------
S 7 0.0000
C 8 1.2931 0.0000
O 9 2.6862 1.4876 0.0000
N 10 2.1438 2.8879 3.6038 0.0000
C 11 3.4063 2.2251 0.7375 4.1136 0.0000
C 12 2.7183 3.2174 3.6336 0.7475 4.0305 0.0000
C 13 0.7475 0.7417 2.2293 2.7685 2.9668 3.2512
O 14 2.3175 2.1587 2.1599 1.7281 2.5100 1.5216
O 15 2.6820 1.9633 1.2834 2.7420 1.4792 2.5700
O 16 2.7564 2.9410 3.0803 1.2875 3.3960 0.7425
C 17 3.9331 2.6741 1.2822 4.8291 0.7468 4.7717
C 18 3.7209 2.6790 1.2848 4.0282 0.7411 3.8122
C 19 3.4037 3.9592 4.3308 1.2912 4.6806 0.7422
O 20 1.9714 0.7432 1.2906 3.6151 1.9650 3.8991
C 21 4.0558 4.4753 4.6405 2.0009 4.8891 1.3375
C 22 3.4108 2.5733 1.4817 3.3938 1.2792 3.1154
C 23 4.4626 3.4026 1.9609 4.6771 1.2843 4.3922
C 24 4.6423 3.4014 1.9606 5.3783 1.2873 5.2411
C 25 3.8622 2.5691 1.4792 5.0678 1.2834 5.1122
C 26 4.6951 5.1958 5.3925 2.5748 5.6330 2.0021
C 27 4.1765 4.3794 4.3093 2.3216 4.4600 1.5773
C 28 4.8714 3.9245 2.5640 4.7688 1.9579 4.3757
C 29 5.2020 3.9265 2.5675 6.0787 1.9655 5.9679
C 30 4.5140 3.2270 2.2167 5.8001 1.9587 5.8495
C 31 3.9363 3.2375 2.2243 3.5251 1.9588 3.0981
C 32 4.8951 5.0186 4.7961 3.0627 4.8518 2.3194
C 33 5.3444 5.7448 5.7889 3.2587 5.9481 2.6269
C 34 5.1444 3.8513 2.6696 6.2697 2.2260 6.2446
C 35 5.4396 5.6718 5.5261 3.4691 5.5988 2.7601
C 36 4.6395 3.8546 2.6703 4.2452 2.2208 3.7822
C 13 O 14 O 15 O 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
O 14 2.5105 0.0000
O 15 2.5698 1.0519 0.0000
O 16 3.1422 0.9210 1.9174 0.0000
C 17 3.3989 3.2530 2.2260 4.1425 0.0000
C 18 3.4034 2.3193 1.2873 3.1148 1.2875 0.0000
C 19 3.9719 2.1818 3.2035 1.2876 5.4266 4.3944
O 20 1.2859 2.6978 2.2280 3.5506 2.2251 2.5754
C 21 4.5730 2.4934 3.4214 1.5804 5.6327 4.4992
C 22 3.2369 1.6659 0.7458 2.4014 1.9620 0.7396
C 23 4.1333 2.9503 1.9672 3.6679 1.4838 0.7417
C 24 4.1325 3.7241 2.6724 4.5666 0.7459 1.4792
C 25 3.2340 3.6263 2.6695 4.5426 0.7334 1.9581
C 26 5.2526 3.2445 4.1696 2.3290 6.3751 5.2239
C 27 4.5955 2.2578 3.0400 1.4547 5.1903 3.9930
C 28 4.6316 3.0621 2.2250 3.6337 2.2243 1.2792
C 29 4.6343 4.4477 3.3980 5.3016 1.2853 2.2225
C 30 3.8492 4.3609 3.3908 5.2756 1.2750 2.5625
C 31 3.8582 1.8646 1.2885 2.3556 2.5708 1.2833
C 32 5.2829 2.8650 3.5127 2.1471 5.5563 4.3046
C 33 5.8635 3.6929 4.5258 2.8139 6.6764 5.4658
C 34 4.5096 4.7288 3.7052 5.6216 1.4792 2.6712
C 35 5.8834 3.5385 4.2437 2.7466 6.3054 5.0544
C 36 4.5119 2.6013 1.9623 3.0424 2.6751 1.4797
C 19 O 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
O 20 4.6406 0.0000
C 21 0.7425 5.1155 0.0000
C 22 3.6717 2.6790 3.7600 0.0000
C 23 4.9187 3.2369 4.9343 1.2859 0.0000
C 24 5.8526 2.9709 5.9780 2.2188 1.2750 0.0000
C 25 5.8045 1.9632 6.0846 2.5626 2.2171 1.2848
C 26 1.2916 5.8495 0.7521 4.4843 5.6294 6.7030
C 27 1.2827 4.9542 0.7368 3.2576 4.3578 5.4672
C 28 4.8122 3.8546 4.7171 1.4792 0.7406 1.9532
C 29 6.5885 3.4014 6.7210 2.9621 1.9547 0.7432
C 30 6.5405 2.5634 6.8108 3.2234 2.6642 1.4838
C 31 3.5331 3.4045 3.4750 0.7426 1.4864 2.6683
C 32 1.9622 5.5526 1.2827 3.5947 4.5604 5.7469
C 33 1.9680 6.3643 1.2916 4.7349 5.7876 6.9331
C 34 6.9050 3.2302 7.1070 3.3934 2.5625 1.2875
C 35 2.2333 6.2361 1.4908 4.3441 5.3009 6.4947
C 36 4.1600 3.9268 4.0150 1.2813 1.2876 2.5626
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 6.8349 0.0000
C 27 5.7019 1.2905 0.0000
C 28 2.9577 5.3668 4.0769 0.0000
C 29 1.4833 7.4463 6.2089 2.5626 0.0000
C 30 0.7375 7.5600 6.4116 3.3890 1.2864 0.0000
C 31 3.2273 4.1542 2.8757 1.2822 3.3948 3.8459
C 32 6.1233 1.4888 0.7425 4.1676 6.4782 6.8097
C 33 7.1902 0.7425 1.4888 5.4361 7.6723 7.9004
C 34 1.2822 7.8468 6.6464 3.2273 0.7447 0.7417
C 35 6.8678 1.2907 1.2937 4.8861 7.2247 7.5571
C 36 3.3916 4.6466 3.3563 0.7432 3.2286 3.9161
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 3.0849 0.0000
C 33 4.3017 1.2905 0.0000
C 34 3.9207 6.9756 8.1276 0.0000
C 35 3.8302 0.7499 0.7448 7.7254 0.0000
C 36 0.7375 3.4253 4.6967 3.8501 4.1428 0.0000
ATOMIC CHARGES
N 1 -0.2394450906
C 2 0.1668479768
C 3 0.2526639751
C 4 0.1571795793
C 5 0.2001827844
C 6 0.3585954293
S 7 -0.1102451514
C 8 0.2038951584
O 9 -0.4390591561
N 10 -0.1948408606
C 11 0.2137832731
C 12 0.2462732728
C 13 0.1296026432
O 14 -0.2725648512
O 15 -0.2433538477
O 16 -0.2729635383
C 17 0.0215903823
C 18 0.0215903823
C 19 0.1131057092
O 20 -0.2888523360
C 21 -0.0130311350
C 22 -0.0004798791
C 23 -0.0004798791
C 24 -0.0004798791
C 25 -0.0004798791
C 26 -0.0037837612
C 27 -0.0037837612
C 28 -0.0001983295
C 29 -0.0001983295
C 30 -0.0001983295
C 31 -0.0001983295
C 32 -0.0003103671
C 33 -0.0003103671
C 34 -0.0000168765
C 35 -0.0000197550
C 36 -0.0000168765
BOND ANGLES
3 5 4 C2 C3 C3 90.317
5 4 1 C3 C3 Nam 89.364
13 8 2 C3 C2 C2 119.473
8 2 1 C2 C2 Nam 121.263
34 29 24 Car Car Car 119.835
29 24 17 Car Car Car 119.341
36 31 22 Car Car Car 119.915
31 22 18 Car Car Car 119.946
35 33 26 Car Car Car 120.419
33 26 21 Car Car Car 119.578
4 5 3 C3 C3 C2 90.317
5 3 1 C3 C2 Nam 90.004
2 8 13 C2 C2 C3 119.473
8 13 7 C2 C3 S3 120.526
22 31 36 Car Car Car 119.915
31 36 28 Car Car Car 119.975
24 29 34 Car Car Car 119.835
29 34 30 Car Car Car 119.863
26 33 35 Car Car Car 120.419
33 35 32 Car Car Car 119.392
TORSION ANGLES
6 2 1 3 0.026
6 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
14 3 1 2 0.026
14 3 1 4 179.974
5 3 1 2 179.974
5 3 1 4 0.026
5 4 1 2 179.974
5 4 1 3 0.026
7 4 1 2 0.026
7 4 1 3 179.974
10 5 4 1 179.974
10 5 4 7 0.026
3 5 4 1 0.026
3 5 4 7 179.974
9 6 2 1 179.974
9 6 2 8 0.026
15 6 2 1 0.026
15 6 2 8 179.974
13 7 4 1 0.026
13 7 4 5 179.974
20 8 2 1 179.974
20 8 2 6 0.026
13 8 2 1 0.026
13 8 2 6 179.974
11 9 6 2 179.974
11 9 6 15 0.026
12 10 5 4 179.974
12 10 5 3 0.026
17 11 9 6 179.974
18 11 9 6 0.026
16 12 10 5 0.026
19 12 10 5 179.974
8 13 7 4 0.026
24 17 11 9 179.974
24 17 11 18 0.026
25 17 11 9 0.026
25 17 11 18 179.974
22 18 11 9 0.026
22 18 11 17 179.974
23 18 11 9 179.974
23 18 11 17 0.026
21 19 12 10 179.974
21 19 12 16 0.026
26 21 19 12 179.974
27 21 19 12 0.026
31 22 18 11 179.974
31 22 18 23 0.026
28 23 18 11 179.974
28 23 18 22 0.026
29 24 17 11 179.974
29 24 17 25 0.026
30 25 17 11 179.974
30 25 17 24 0.026
33 26 21 19 179.974
33 26 21 27 0.026
32 27 21 19 179.974
32 27 21 26 0.026
36 28 23 18 0.026
34 29 24 17 0.026
34 30 25 17 0.026
36 31 22 18 0.026
35 32 27 21 0.026
35 33 26 21 0.026
29 34 30 25 0.026
33 35 32 27 0.026
31 36 28 23 0.026
4 5 3 1 0.026
4 5 3 14 0.026
10 5 3 1 179.974
10 5 3 14 179.974
2 8 13 7 0.026
20 8 13 7 179.974
22 31 36 28 0.026
24 29 34 30 0.026
26 33 35 32 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 11 is chiral: counterclockwise
|