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GCLE:Intermediate for Cephalosporin |
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ID: B184448 CAS:104146-10-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N12C(=O)C(C1SCC(=C2C(=O)OCc1ccc(cc1)OC)CCl)NC(=O)Cc1ccccc1 FORMULA: C24H23ClN2O5S
MASS: 486.9678
EXACT MASS: 486.1016205
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 S 6
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N 1 0.0000
C 2 0.7375 0.0000
C 3 0.7458 1.0489 0.0000
C 4 1.0519 0.7417 0.7458 0.0000
C 5 0.7426 1.4332 1.2822 1.7778 0.0000
S 6 1.2956 1.7784 0.7432 1.4362 1.4875 0.0000
C 7 1.2875 2.0250 1.4829 2.1609 0.7370 1.2931
N 8 1.7739 1.2822 1.4332 0.7375 2.5092 2.0250
C 9 1.2822 1.7739 1.9619 2.3151 0.7458 2.2333
C 10 2.1516 1.4787 2.0250 1.2792 2.8872 2.6924
C 11 1.4879 2.1551 1.2792 2.0250 1.2843 0.7396
O 12 1.3626 0.7395 1.7884 1.3673 1.9139 2.5150
O 13 1.9592 2.5075 2.5675 3.0094 1.2853 2.6821
O 14 1.4793 1.6548 2.2251 2.3441 1.2927 2.6831
O 15 2.0167 1.2792 2.1551 1.4787 2.6888 2.8895
C 16 2.8888 2.2233 2.6970 1.9604 3.6273 3.3125
C 17 1.9620 2.6906 2.2225 2.8921 1.2793 1.9687
C 18 2.5681 3.0094 3.2334 3.5952 1.9659 3.4078
C 19 3.2310 3.7212 3.8534 4.2747 2.5712 3.9331
C 20 4.6329 5.1747 5.1933 5.6847 3.9278 5.1485
C 21 3.3873 2.6706 3.3125 2.5667 4.1037 3.9719
C 22 3.8482 4.2688 4.5075 4.8726 3.2318 4.6365
C 23 3.3925 3.9814 3.9192 4.4422 2.6694 3.8585
C 24 4.1225 4.7219 4.6241 5.1693 3.3925 4.5118
C 25 4.5050 4.9654 5.1335 5.5436 3.8513 5.1957
Cl 26 2.5750 3.3126 2.6764 3.3991 1.9614 2.2338
O 27 5.3510 5.9076 5.8897 6.4026 4.6361 5.8037
C 28 3.3042 2.5667 3.3963 2.6752 3.9666 4.1111
C 29 4.1059 3.3997 3.9760 3.2338 4.8305 4.6000
C 30 5.8806 6.3908 6.4604 6.9304 5.1882 6.4266
C 31 4.6519 3.9241 4.6000 3.8542 5.3543 5.2551
C 32 3.9678 3.2353 4.1139 3.4038 4.5958 4.8371
C 33 4.5917 3.8542 4.6607 3.9273 5.2500 5.3611
C 7 N 8 C 9 C 10 C 11 O 12
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C 7 0.0000
N 8 2.8904 0.0000
C 9 1.2848 3.0063 0.0000
C 10 3.3892 0.7411 3.2425 0.0000
C 11 0.7500 2.6888 1.9687 3.3042 0.0000
O 12 2.6002 1.6372 1.9925 1.4706 2.8436 0.0000
O 13 1.4834 3.7183 0.7396 3.9802 2.2333 2.7184
O 14 1.9661 2.9354 0.7463 2.9977 2.5769 1.5802
O 15 3.3042 1.2843 2.8811 0.7417 3.3855 0.9165
C 16 4.1071 1.2875 3.9847 0.7447 3.9678 2.1512
C 17 0.7396 3.6249 1.4817 4.1003 1.2931 3.1903
C 18 2.2250 4.2714 1.2859 4.4397 2.9750 3.0637
C 19 2.6741 4.9682 1.9623 5.1662 3.4078 3.8021
C 20 3.8554 6.3967 3.4015 6.6344 4.5223 5.2869
C 21 4.6525 1.9653 4.3578 1.2875 4.5917 2.3983
C 22 3.3947 5.5402 2.5660 5.6699 4.1344 4.2495
C 23 2.5655 5.1656 2.2188 5.4571 3.2394 4.1846
C 24 3.2252 5.8964 2.9614 6.1985 3.8554 4.9246
C 25 3.9199 6.2269 3.2285 6.3850 4.6365 4.9770
Cl 26 1.2875 4.1094 2.2280 4.6546 1.4942 3.8699
O 27 4.5142 7.1199 4.1337 7.3712 5.1505 6.0297
C 28 4.5917 2.2333 4.0945 1.4921 4.6525 2.1040
C 29 5.3570 2.5750 5.1022 1.9685 5.2509 3.1449
C 30 5.1335 7.6328 4.6272 7.8319 5.7973 6.4435
C 31 5.9268 3.2385 5.5496 2.5750 5.8792 3.5591
C 32 5.2506 2.9779 4.6464 2.2368 5.3561 2.6910
C 33 5.8792 3.4078 5.3454 2.6832 5.9268 3.3678
O 13 O 14 O 15 C 16 C 17 C 18
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O 13 0.0000
O 14 1.2875 0.0000
O 15 3.6156 2.4959 0.0000
C 16 4.7230 3.7125 1.2864 0.0000
C 17 1.2848 2.2280 3.9607 4.8265 0.0000
C 18 0.7417 1.4900 3.9802 5.1698 1.9609 0.0000
C 19 1.2859 2.2296 4.7184 5.8997 2.2250 0.7396
C 20 2.6784 3.7160 6.2029 7.3719 3.2351 2.2260
C 21 5.0948 3.9731 1.4838 0.7432 5.3488 5.4607
C 22 1.9594 2.6755 5.1602 6.3880 2.9625 1.2801
C 23 1.4792 2.6723 5.0890 6.2007 1.9606 1.2750
C 24 2.2218 3.3998 5.8305 6.9423 2.5623 1.9571
C 25 2.5660 3.3987 5.8900 7.1083 3.3947 1.9564
Cl 26 1.9661 2.9743 4.5917 5.3587 0.7463 2.5698
O 27 3.4046 4.4593 6.9455 8.1100 3.8575 2.9692
C 28 4.8134 3.6071 1.2876 1.2951 5.2426 5.0911
C 29 5.8399 4.7185 2.2305 1.2875 6.0635 6.2067
C 30 3.9215 4.8633 7.3587 8.5620 4.5075 3.3925
C 31 6.2774 5.0911 2.6785 1.9653 6.6131 6.5779
C 32 5.3421 4.0894 1.9709 1.9736 5.8750 5.5442
C 33 6.0513 4.8109 2.5750 2.2333 6.5275 6.2745
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.4864 0.0000
C 21 6.1997 7.6851 0.0000
C 22 0.7375 1.2876 6.6240 0.0000
C 23 0.7354 1.2900 6.5705 1.2771 0.0000
C 24 1.2833 0.7500 7.3125 1.4838 0.7426 0.0000
C 25 1.2801 0.7442 7.3577 0.7396 1.4792 1.2885
Cl 26 2.6750 3.3989 5.9279 3.3953 2.2251 2.6650
O 27 2.2296 0.7432 8.4279 1.9677 1.9705 1.2951
C 28 5.8287 7.3125 0.7500 6.1894 6.2657 7.0007
C 29 6.9458 8.4314 0.7468 7.3643 7.3163 8.0584
C 30 2.6696 1.2781 8.8315 2.2225 2.5681 1.9659
C 31 7.3162 8.8009 1.2875 7.6784 7.7398 8.4775
C 32 6.2720 7.7420 1.2935 6.5667 6.7616 7.4854
C 33 7.0046 8.4775 1.4900 7.3068 7.4827 8.2101
C 25 Cl 26 O 27 C 28 C 29 C 30
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C 25 0.0000
Cl 26 3.7043 0.0000
O 27 1.2918 3.9253 0.0000
C 28 6.9286 5.8792 8.0548 0.0000
C 29 8.0992 6.6227 9.1743 1.2972 0.0000
C 30 1.4829 4.6263 0.7376 8.4107 9.5745 0.0000
C 31 8.4177 7.2067 9.5434 1.4900 0.7432 9.9001
C 32 7.3050 6.5351 8.4791 0.7447 1.4958 8.7859
C 33 8.0453 7.1667 9.2156 1.2875 1.2951 9.5265
C 31 C 32 C 33
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C 31 0.0000
C 32 1.2915 0.0000
C 33 0.7500 0.7411 0.0000
ATOMIC CHARGES
N 1 -0.2421874002
C 2 0.2525852044
C 3 0.1569701052
C 4 0.2001788235
C 5 0.1249501195
S 6 -0.1140700353
C 7 0.0028728041
N 8 -0.1948408781
C 9 0.3549307694
C 10 0.2462732728
C 11 0.0838269330
O 12 -0.2725659394
O 13 -0.4395844318
O 14 -0.2434907782
O 15 -0.2729635383
C 16 0.1131057092
C 17 0.1191826430
C 18 0.2354082671
C 19 0.0214727800
C 20 0.1387168369
C 21 -0.0130311350
C 22 0.0024240538
C 23 0.0024240538
C 24 0.0366928566
C 25 0.0366928566
Cl 26 -0.1088053106
O 27 -0.4714271999
C 28 -0.0037837612
C 29 -0.0037837612
C 30 0.2524665693
C 31 -0.0003103671
C 32 -0.0003103671
C 33 -0.0000197550
BOND ANGLES
2 4 3 C2 C3 C3 89.677
4 3 1 C3 C3 Nam 89.685
11 6 3 C3 S3 C3 119.233
6 3 1 S3 C3 Nam 120.939
20 25 22 Car Car Car 120.386
25 22 19 Car Car Car 120.139
33 32 28 Car Car Car 120.116
32 28 21 Car Car Car 119.863
3 4 2 C3 C3 C2 89.677
4 2 1 C3 C2 Nam 90.645
3 6 11 C3 S3 C3 119.233
6 11 7 S3 C3 C2 120.466
22 25 20 Car Car Car 120.386
25 20 24 Car Car Car 119.148
28 32 33 Car Car Car 120.116
32 33 31 Car Car Car 120.021
TORSION ANGLES
12 2 1 3 179.974
12 2 1 5 0.026
4 2 1 3 0.026
4 2 1 5 179.974
4 3 1 2 0.026
4 3 1 5 179.974
6 3 1 2 179.974
6 3 1 5 0.026
8 4 3 1 179.974
8 4 3 6 0.026
2 4 3 1 0.026
2 4 3 6 179.974
7 5 1 2 179.974
7 5 1 3 0.026
9 5 1 2 0.026
9 5 1 3 179.974
11 6 3 1 0.026
11 6 3 4 179.974
11 7 5 1 0.026
11 7 5 9 179.974
17 7 5 1 179.974
17 7 5 9 0.026
10 8 4 3 179.974
10 8 4 2 0.026
13 9 5 1 179.974
13 9 5 7 0.026
14 9 5 1 0.026
14 9 5 7 179.974
15 10 8 4 0.026
16 10 8 4 179.974
6 11 7 5 0.026
6 11 7 17 179.974
18 13 9 5 179.974
18 13 9 14 0.026
21 16 10 8 179.974
21 16 10 15 0.026
26 17 7 5 179.974
26 17 7 11 0.026
19 18 13 9 179.974
22 19 18 13 179.974
23 19 18 13 0.026
27 20 24 23 179.974
25 20 24 23 0.026
28 21 16 10 0.026
29 21 16 10 179.974
25 22 19 18 179.974
25 22 19 23 0.026
24 23 19 18 179.974
24 23 19 22 0.026
20 24 23 19 0.026
20 25 22 19 0.026
30 27 20 24 179.974
30 27 20 25 0.026
32 28 21 16 179.974
32 28 21 29 0.026
31 29 21 16 179.974
31 29 21 28 0.026
33 31 29 21 0.026
33 32 28 21 0.026
32 33 31 29 0.026
3 4 2 1 0.026
3 4 2 12 179.974
8 4 2 1 179.974
8 4 2 12 0.026
3 6 11 7 0.026
22 25 20 24 0.026
22 25 20 27 179.974
28 32 33 31 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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