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Pamoic acid,disodium salt |
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ID: B184393 CAS:6640-22-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(c(Cc2c(c(cc3c2cccc3)C(=O)O[Na])O)c2c(c1)cccc2)O)C(=O)O[Na] FORMULA: C23H14Na2O6
MASS: 432.3332
EXACT MASS: 432.0585767
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 3.4509 0.0000
C 3 2.2500 1.3080 0.0000
C 4 1.2951 2.6094 1.3014 0.0000
C 5 2.7194 0.7500 0.7567 1.9971 0.0000
C 6 0.7500 2.7184 1.5001 0.7432 2.0004 0.0000
C 7 1.5001 1.9949 0.7500 0.7541 1.3101 0.7501
C 8 3.7542 0.7535 1.5043 2.7064 1.2984 3.0042
C 9 0.7504 3.9835 2.7073 1.5000 3.2860 1.2993
C 10 3.9808 0.7432 1.9863 3.2751 1.2931 3.2810
C 11 0.7504 3.7625 2.7013 1.9795 3.0125 1.2993
C 12 1.4900 3.2776 1.9849 0.7468 2.7139 1.2875
C 13 2.7023 1.5071 0.7541 1.5000 1.3043 1.9818
C 14 3.4355 1.3001 1.3014 2.2500 1.4983 2.7023
C 15 1.3000 3.9092 2.6012 1.2998 3.2842 1.4987
O 16 4.6960 1.2951 2.6032 3.9045 1.9804 3.9808
O 17 1.2993 4.5125 3.4347 2.5944 3.7625 1.9845
O 18 2.6156 1.3014 1.3001 2.2612 0.7504 2.0026
O 19 1.2993 2.2625 1.2931 1.2917 1.5126 0.7504
O 20 3.9164 1.3000 2.2560 3.4493 1.4993 3.2884
O 21 1.3000 3.4477 2.5923 2.2441 2.7135 1.5008
Na 22 4.5837 1.9800 3.0035 4.1870 2.2467 3.9888
Na 23 1.9857 3.9781 3.2626 2.9945 3.2761 2.2512
C 24 2.2404 3.4434 2.2512 1.2958 3.0079 1.9735
C 25 2.5944 2.2575 1.3042 1.2993 1.9922 1.9795
C 26 1.9752 4.5632 3.2625 1.9755 3.9726 2.2378
C 27 3.9662 1.9834 1.9877 2.7043 2.2487 3.2663
C 28 3.2651 2.7095 1.9899 1.9849 2.6042 2.6992
C 29 2.6895 4.1680 2.9882 1.9711 3.7449 2.5792
C 30 3.8937 2.6000 2.2549 2.5986 2.7066 3.2651
C 31 2.5875 4.6825 3.4302 2.2414 4.1777 2.6906
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.2542 0.0000
C 9 1.9886 4.1800 0.0000
C 10 2.6032 1.3000 4.5740 0.0000
C 11 1.9804 4.1800 1.3000 4.1882 0.0000
C 12 1.5008 3.2685 1.2931 3.9712 2.2404 0.0000
C 13 1.3014 1.2988 3.0000 2.2504 3.2663 1.9831
C 14 1.9859 0.7454 3.7500 1.9800 3.9662 2.7033
C 15 1.9900 3.9689 0.7525 4.5700 1.9865 0.7459
O 16 3.2761 1.5050 5.2621 0.7500 4.9305 4.5664
O 17 2.7013 4.9223 1.5008 4.9305 0.7500 2.6962
O 18 1.5071 1.9869 3.2875 1.5001 2.7194 3.0079
O 19 0.7396 2.7084 1.9849 2.7164 1.5000 1.9735
O 20 2.7138 1.9916 4.5816 0.7555 3.9874 4.1849
O 21 1.9768 3.9729 1.9857 3.7625 0.7504 2.6940
Na 22 3.4454 2.6001 5.2711 1.3001 4.5853 4.9258
Na 23 2.6962 4.5665 2.6000 4.1882 1.3000 3.4274
C 24 1.9857 3.2660 1.9768 4.1759 2.9908 0.7504
C 25 1.5045 1.9827 2.7023 3.0008 3.2651 1.5000
C 26 2.6996 4.5516 1.2918 5.2464 2.5917 1.2906
C 27 2.6007 1.2917 4.1746 2.5917 4.5591 3.0000
C 28 2.2549 2.2462 3.2663 3.4355 3.9645 1.9859
C 29 2.6946 3.9500 2.2396 4.9039 3.4237 1.2918
C 30 2.7082 1.9784 3.9662 3.2648 4.5584 2.7053
C 31 2.9954 4.5492 1.9759 5.4014 3.2606 1.4946
C 13 C 14 C 15 O 16 O 17 O 18
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C 13 0.0000
C 14 0.7500 0.0000
C 15 2.7022 3.4345 0.0000
O 16 2.7079 2.2504 5.2043 0.0000
O 17 3.9662 4.6817 2.2534 5.6748 0.0000
O 18 1.9875 2.2487 3.4533 2.2500 3.4517 0.0000
O 19 1.9795 2.5944 2.2492 3.4493 2.2500 1.3164
O 20 2.7107 2.6001 4.7002 1.2998 4.7024 1.3008
O 21 3.2651 3.8937 2.6000 4.5125 1.2993 2.2625
Na 22 3.4396 3.2663 5.4248 1.4946 5.2738 1.9863
Na 23 3.9645 4.5584 3.2720 4.9305 1.5008 2.7135
C 24 1.9822 2.5965 1.2894 4.6858 3.4289 3.4433
C 25 0.7504 1.2993 2.2458 3.4403 3.8937 2.6042
C 26 3.2581 3.9571 0.7391 5.8544 2.7015 4.1810
C 27 1.2993 0.7504 3.7458 2.7015 5.2475 2.9991
C 28 1.3000 1.5008 2.6982 3.7512 4.5584 3.2743
C 29 2.6875 3.2525 1.4871 5.3954 3.7404 4.1708
C 30 1.5008 1.3000 3.4313 3.4355 5.1930 3.4391
C 31 3.2575 3.8849 1.2875 5.9467 3.4315 4.5025
O 19 O 20 O 21 Na 22 Na 23 C 24
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O 19 0.0000
O 20 2.6172 0.0000
O 21 1.2993 3.4550 0.0000
Na 22 3.2901 0.7475 3.9926 0.0000
Na 23 1.9849 3.7667 0.7504 4.2006 0.0000
C 24 2.5875 4.5072 3.4274 5.2547 4.1669 0.0000
C 25 2.2441 3.4447 3.4321 4.1798 4.1712 1.2972
C 26 2.9882 5.4133 3.2619 6.1438 3.8917 1.4875
C 27 3.2651 3.2697 4.5584 3.8918 5.2464 2.7033
C 28 2.9945 3.9746 4.1712 4.6850 4.9138 1.5000
C 29 3.2495 5.2442 3.9534 5.9916 4.6699 0.7370
C 30 3.4321 3.9000 4.6797 4.5593 5.4044 2.2500
C 31 3.4233 5.6642 3.8875 6.4083 4.5540 1.2885
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 2.6921 0.0000
C 27 1.5000 4.1636 0.0000
C 28 0.7504 2.9875 1.2993 0.0000
C 29 1.9673 1.2931 3.2531 1.9686 0.0000
C 30 1.2993 3.7375 0.7504 0.7500 2.6892 0.0000
C 31 2.5856 0.7468 3.9558 2.6911 0.7500 3.4240
C 31
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C 31 0.0000
ATOMIC CHARGES
C 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
O 16 0.0000000000
O 17 0.0000000000
O 18 0.0000000000
O 19 0.0000000000
O 20 0.0000000000
O 21 0.0000000000
Na 22 0.0000000000
Na 23 0.0000000000
C 24 0.0000000000
C 25 0.0000000000
C 26 0.0000000000
C 27 0.0000000000
C 28 0.0000000000
C 29 0.0000000000
C 30 0.0000000000
C 31 0.0000000000
BOND ANGLES
8 2 5 Car Car Car 119.440
2 5 3 Car Car Car 120.481
12 4 6 Car Car Car 119.556
4 6 1 Car Car Car 120.301
29 24 12 Car Car Car 120.556
24 12 15 Car Car Car 119.021
30 27 14 Car Car Car 120.037
27 14 13 Car Car Car 119.982
6 4 12 Car Car Car 119.556
4 12 15 Car Car Car 121.103
12 24 29 Car Car Car 120.556
24 29 31 Car Car Car 120.096
5 2 8 Car Car Car 119.440
2 8 14 Car Car Car 120.300
14 27 30 Car Car Car 120.037
27 30 28 Car Car Car 119.982
TORSION ANGLES
10 2 5 3 179.974
10 2 5 18 0.026
8 2 5 3 0.026
8 2 5 18 179.974
5 3 7 4 179.974
13 3 7 4 0.026
7 4 6 1 179.974
7 4 6 19 0.026
12 4 6 1 0.026
12 4 6 19 179.974
2 5 3 7 179.974
2 5 3 13 0.026
18 5 3 7 0.026
18 5 3 13 179.974
4 6 1 9 0.026
4 6 1 11 179.974
19 6 1 9 179.974
19 6 1 11 0.026
3 7 4 6 179.974
3 7 4 12 179.974
2 8 14 13 0.026
2 8 14 27 179.974
15 9 1 6 0.026
15 9 1 11 179.974
16 10 2 5 179.974
16 10 2 8 0.026
20 10 2 5 0.026
20 10 2 8 179.974
17 11 1 6 179.974
17 11 1 9 0.026
21 11 1 6 0.026
21 11 1 9 179.974
24 12 15 9 179.974
24 12 15 26 0.026
4 12 15 9 0.026
4 12 15 26 179.974
14 13 3 7 179.974
14 13 3 5 0.026
25 13 3 7 0.026
25 13 3 5 179.974
8 14 13 3 0.026
8 14 13 25 179.974
27 14 13 3 179.974
27 14 13 25 0.026
12 15 9 1 0.026
26 15 9 1 179.974
22 20 10 2 179.974
22 20 10 16 0.026
23 21 11 1 179.974
23 21 11 17 0.026
29 24 12 15 0.026
29 24 12 4 179.974
28 25 13 3 179.974
28 25 13 14 0.026
31 26 15 12 0.026
31 26 15 9 179.974
30 27 14 8 179.974
30 27 14 13 0.026
30 28 25 13 0.026
24 29 31 26 0.026
27 30 28 25 0.026
29 31 26 15 0.026
6 4 12 15 0.026
6 4 12 24 179.974
7 4 12 15 0.026
7 4 12 24 179.974
12 24 29 31 0.026
5 2 8 14 0.026
10 2 8 14 179.974
14 27 30 28 0.026
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