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Amlodipine-d4 maleic acid |
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ID: B187313 CAS:88150-42-9 (non-d) Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OC)C)COC(C([2H])([2H])N)([2H])[2H])C(=O)OCC.C(=O)(/C=C\C(=O)O)O FORMULA: C24H25ClD4N2O9
MASS: 528.9727
EXACT MASS: 528.1812652
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 1.4293 0.0000
C 3 0.8275 0.8248 0.0000
C 4 0.8167 1.6487 1.4259 0.0000
C 5 1.6440 0.8250 1.4264 1.4250 0.0000
N 6 1.4229 1.4316 1.6500 0.8233 0.8254 0.0000
C 7 2.4662 3.7754 3.2937 2.1785 3.5878 2.8500
C 8 2.9630 4.3563 3.7701 2.8500 4.2750 3.5854
C 9 2.1916 0.8305 1.4375 2.4792 1.4321 2.1888
C 10 0.8233 2.1787 1.4250 1.4229 2.4673 2.1766
C 11 1.8548 1.8449 1.2917 2.6265 2.6247 2.9417
O 12 1.6430 2.9705 2.4704 1.4250 2.8500 2.1754
C 13 1.4259 2.4762 2.1837 0.8275 2.1793 1.4250
C 14 5.0110 6.2869 5.4681 5.4660 6.6550 6.2837
C 15 4.4299 5.8378 5.0796 4.6578 6.0101 5.4720
C 16 5.2145 6.6086 5.8342 5.4720 6.8115 6.2885
C 17 5.4712 6.8115 6.0072 5.8338 7.1049 6.6571
C 18 2.1250 2.5552 1.8504 2.9417 3.2704 3.4317
O 19 2.4870 1.4321 1.6595 2.9792 2.1848 2.8637
O 20 1.4280 2.4673 1.6424 2.1756 2.9647 2.8508
H 21 2.1720 3.2923 2.9671 1.6436 2.9625 2.1704
H 22 3.2916 4.5884 4.1191 2.9705 4.3571 3.5878
H 23 2.1655 3.5800 2.9585 2.1664 3.5762 2.9556
H 24 3.5821 5.0056 4.3513 3.5854 5.0035 4.3523
N 25 3.7715 5.1448 4.5860 3.5888 5.0067 4.2751
O 26 5.4643 6.6514 5.8265 5.9977 7.0969 6.8012
O 27 4.3458 5.7750 5.0748 4.4283 5.8336 5.2126
O 28 2.8625 1.4333 2.1884 2.9761 1.6538 2.4792
O 29 1.4250 2.8542 2.1785 1.6461 2.9676 2.4694
C 30 2.4745 1.4321 2.1852 2.1843 0.8305 1.4333
Cl 31 1.8541 2.7383 1.9267 2.6270 3.3131 3.2704
O 32 3.8463 5.2156 4.4283 4.1873 5.4704 5.0105
O 33 4.1877 5.4704 4.6539 4.6502 5.8317 5.4660
C 34 2.5586 2.1125 1.8471 3.2668 2.9375 3.4282
C 35 2.9500 3.2704 2.6299 3.7667 4.0278 4.2416
C 36 2.1769 3.5891 2.8500 2.4694 3.7712 3.2927
C 37 3.6039 2.1884 2.8667 3.7831 2.4786 3.3040
C 38 3.2761 2.9375 2.6276 4.0258 3.7625 4.2388
C 39 2.8500 4.2792 3.5878 2.9676 4.3549 3.7712
C 40 3.4372 3.4258 2.9417 4.2388 4.2361 4.5917
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.8233 0.0000
C 9 4.5946 5.1498 0.0000
C 10 2.1774 2.4662 2.8625 0.0000
C 11 4.0989 4.3704 1.9298 1.9289 0.0000
O 12 0.8233 1.4250 3.7833 1.4259 3.3151 0.0000
C 13 1.4250 2.1769 3.3066 1.6500 3.2743 0.8233
C 14 4.3347 3.6380 6.8194 4.1877 5.1215 4.4219
C 15 3.0363 2.2420 6.5131 3.6622 5.1376 3.3681
C 16 3.8429 3.0363 7.2595 4.4299 5.7935 4.1914
C 17 4.4219 3.6502 7.3988 4.6569 5.7864 4.6553
C 18 3.9777 4.0932 2.7474 1.8516 0.8305 3.2707
O 19 4.9532 5.4096 0.8250 2.9825 1.5101 4.1299
O 20 2.8538 2.9673 2.9756 0.8250 1.5021 2.1807
H 21 0.8305 1.6538 4.1227 2.1781 3.9777 0.8250
H 22 0.8254 0.8292 5.4112 2.9702 4.8986 1.6487
H 23 0.8208 0.8284 4.3571 1.6379 3.5475 0.8140
H 24 1.6466 0.8233 5.7694 2.9630 4.7703 2.1769
N 25 1.4251 0.8296 5.9490 3.2958 5.1977 2.1793
O 26 5.0594 4.4010 7.1087 4.6487 5.3053 5.0670
O 27 2.5412 1.7180 6.5089 3.6553 5.3363 3.0425
O 28 5.1498 5.7694 0.8233 3.5973 2.7409 4.3644
O 29 1.4259 1.6430 3.6002 0.8233 2.7389 0.8250
C 30 4.2833 5.0118 1.6500 3.2978 3.2704 3.5931
Cl 31 3.2669 3.3065 3.1446 1.2958 1.4333 2.6282
O 32 2.9069 2.2209 5.8460 3.0425 4.3745 3.0363
O 33 3.6380 3.0061 6.0181 3.3645 4.3651 3.6502
C 34 4.8957 5.1906 1.8481 2.7389 0.8233 4.0989
C 35 4.6958 4.7225 3.3217 2.6334 1.4321 4.0306
C 36 1.6500 1.4259 4.2875 1.4250 3.1325 1.4301
C 37 5.9483 6.5447 1.4292 4.2917 3.1443 5.1529
C 38 5.4951 5.7000 2.6270 3.3178 1.4280 4.7275
C 39 1.4264 0.8208 5.0184 2.1777 3.9545 1.6481
C 40 5.4091 5.4951 3.2704 3.2761 1.6500 4.6996
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 5.2094 0.0000
C 15 4.1914 1.6500 0.0000
C 16 5.0146 1.4280 0.8233 0.0000
C 17 5.4710 0.8233 1.4280 0.8250 0.0000
C 18 3.4346 4.3568 4.5286 5.1294 5.0544 0.0000
O 19 3.7891 6.6168 6.5131 7.2125 7.2595 2.3289
O 20 2.4750 3.8463 3.6594 4.3500 4.4299 1.1329
H 21 0.8161 5.0742 3.8492 4.6618 5.2152 4.0277
H 22 2.1777 4.4064 2.9105 3.6535 4.3383 4.7259
H 23 1.6373 3.6586 2.5541 3.3774 3.8519 3.3077
H 24 2.9670 3.0061 1.4796 2.2420 2.9069 4.3636
N 25 2.8500 3.8204 2.2326 2.9176 3.6494 4.8983
O 26 5.8253 0.8250 2.4750 2.1835 1.4301 4.4971
O 27 3.8463 2.4750 0.8250 1.4301 2.1835 4.8246
O 28 3.7833 7.6253 7.2595 8.0210 8.1890 3.5643
O 29 1.4301 3.8397 3.0425 3.8463 4.1877 2.5540
C 30 2.8583 7.4855 6.8194 7.6253 7.9316 3.9851
Cl 31 2.9458 3.7119 3.7322 4.3658 4.3572 0.8254
O 32 3.8429 1.4280 0.8233 1.4250 1.6466 3.7332
O 33 4.4219 0.8233 1.4280 1.6466 1.4250 3.6295
C 34 3.9821 5.7864 5.9168 6.5462 6.4877 1.4333
C 35 4.2456 4.3663 4.8284 5.3324 5.1294 0.8250
C 36 2.1829 3.0333 2.2529 3.0425 3.3645 2.7324
C 37 4.5970 8.1941 7.9401 8.6814 8.7986 3.9717
C 38 4.6996 5.7935 6.1493 6.7065 6.5462 1.6538
C 39 2.4714 2.9084 1.7200 2.5433 3.0362 3.5509
C 40 4.8144 5.1376 5.6573 6.1493 5.9168 1.4321
O 19 O 20 H 21 H 22 H 23 H 24
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O 19 0.0000
O 20 2.8625 0.0000
H 21 4.5936 2.9711 0.0000
H 22 5.7786 3.5935 1.4333 0.0000
H 23 4.5884 2.1752 1.4243 1.4321 0.0000
H 24 5.9455 3.2895 2.4771 1.4316 1.4333 0.0000
N 25 6.2317 3.7797 2.1828 0.8192 1.6579 0.8375
O 26 6.8154 4.1841 5.7646 5.1883 4.3404 3.8073
O 27 6.6126 3.8343 3.3717 2.2423 2.2619 0.8949
O 28 1.4280 3.7791 4.5869 5.9466 5.0059 6.4349
O 29 3.7872 1.4280 1.6500 2.1806 0.8146 2.1728
C 30 2.4750 3.7760 3.5878 5.0142 4.3507 5.7658
Cl 31 2.9072 0.4709 3.4288 3.9777 2.5470 3.5425
O 32 5.7875 2.9250 3.6552 3.0102 2.2507 1.6644
O 33 5.8460 3.0425 4.3389 3.8123 2.9148 2.4888
C 34 1.1363 2.3144 4.7225 5.7028 4.3661 5.5922
C 35 2.7474 1.8516 4.8096 5.4083 3.9768 4.8897
C 36 4.3685 1.6466 2.1862 2.1847 0.8293 1.6430
C 37 1.6523 4.3687 5.4042 6.7518 5.7654 7.1860
C 38 1.8481 2.7389 5.4048 6.2800 4.8926 6.0116
C 39 5.1549 2.4720 2.1852 1.6500 0.8341 0.8176
C 40 2.5552 2.5586 5.4443 6.1505 4.7259 5.7000
N 25 O 26 O 27 O 28 O 29 C 30
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N 25 0.0000
O 26 4.6300 0.0000
O 27 1.4880 3.3000 0.0000
O 28 6.5437 7.9278 7.2083 0.0000
O 29 2.4725 4.4163 2.9208 4.2875 0.0000
C 30 5.7084 7.9237 6.6126 1.4280 3.7791 0.0000
Cl 31 4.0991 3.9641 4.0020 3.9643 1.8478 4.1044
O 32 2.5013 2.1807 1.4259 6.6168 2.5412 6.2945
O 33 3.3259 1.4259 2.1807 6.8194 3.0333 6.6622
C 34 6.0186 5.8917 6.1453 2.5552 3.5550 3.4276
C 35 5.4993 4.3526 5.2386 4.1074 3.2725 4.6999
C 36 2.1869 3.6451 2.2442 5.0160 0.8233 4.5896
C 37 7.3304 8.4361 7.9355 0.8248 5.0219 2.1797
C 38 6.5172 5.7822 6.4754 3.2704 4.1018 4.2375
C 39 1.4331 3.6384 1.4959 5.7125 1.4250 5.1469
C 40 6.2861 5.0585 6.0670 3.9806 3.9844 4.8074
Cl 31 O 32 O 33 C 34 C 35 C 36
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Cl 31 0.0000
O 32 2.9525 0.0000
O 33 2.9397 0.8250 0.0000
C 34 2.1859 5.1376 5.0627 0.0000
C 35 1.4316 4.0076 3.7332 1.6538 0.0000
C 36 1.9199 1.7180 2.2392 3.9527 3.3125 0.0000
C 37 4.4886 7.2642 7.4039 2.7468 4.3894 5.7167
C 38 2.4792 5.3403 5.1376 0.8250 1.4333 4.3738
C 39 2.7324 1.4809 2.2233 4.7759 4.0991 0.8254
C 40 2.1888 4.8358 4.5365 1.4280 0.8305 4.1018
C 37 C 38 C 39 C 40
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C 37 0.0000
C 38 3.3223 0.0000
C 39 6.4432 5.1964 0.0000
C 40 4.1075 0.8233 4.9016 0.0000
ATOMIC CHARGES
C 1 0.0750118014
C 2 0.0726069979
C 3 0.0822406153
C 4 0.0803382742
C 5 0.0510904178
N 6 -0.2187535049
C 7 0.0647009584
C 8 0.0559179394
C 9 0.3388686599
C 10 0.3388324000
C 11 -0.0032488755
O 12 -0.3592406496
C 13 0.1837819412
C 14 0.3881764759
C 15 0.3881764759
C 16 0.0929157825
C 17 0.0929157825
C 18 0.0543117944
O 19 -0.2451913858
O 20 -0.2451918797
H 21 0.0573848570
H 22 0.0573848570
H 23 0.0479127525
H 24 0.0479127525
N 25 -0.1411193399
O 26 -0.2405461292
O 27 -0.2405461292
O 28 -0.4415084767
O 29 -0.4456132338
C 30 0.0491155909
Cl 31 -0.0825521725
O 32 -0.2405461292
O 33 -0.2405461292
C 34 -0.0027929118
C 35 0.0110958974
C 36 0.2088842858
C 37 0.2559409213
C 38 -0.0002490384
C 39 0.0512818423
C 40 0.0008459118
BOND ANGLES
5 2 3 C2 C2 C3 119.670
2 3 1 C2 C3 C2 119.764
40 35 18 Car Car Car 119.782
35 18 11 Car Car Car 119.782
3 2 5 C3 C2 C2 119.670
2 5 6 C2 C2 Npl 120.321
18 35 40 Car Car Car 119.782
35 40 38 Car Car Car 120.150
TORSION ANGLES
9 2 3 1 179.974
9 2 3 11 0.026
5 2 3 1 0.026
5 2 3 11 179.974
2 3 1 4 0.026
2 3 1 10 179.974
11 3 1 4 179.974
11 3 1 10 0.026
6 4 1 3 0.026
6 4 1 10 179.974
13 4 1 3 179.974
13 4 1 10 0.026
30 5 6 4 179.974
2 5 6 4 0.026
5 6 4 1 0.026
5 6 4 13 179.974
8 7 12 13 179.974
21 7 12 13 0.026
22 7 12 13 0.026
23 8 7 12 0.026
23 8 7 21 0.026
23 8 7 22 179.974
24 8 7 12 0.026
24 8 7 21 0.026
24 8 7 22 179.974
25 8 7 12 179.974
25 8 7 21 179.974
25 8 7 22 0.026
19 9 2 3 0.026
19 9 2 5 179.974
28 9 2 3 179.974
28 9 2 5 0.026
20 10 1 3 0.026
20 10 1 4 179.974
29 10 1 3 179.974
29 10 1 4 0.026
18 11 3 2 179.974
18 11 3 1 0.026
34 11 3 2 0.026
34 11 3 1 179.974
7 12 13 4 179.974
12 13 4 1 0.026
12 13 4 6 179.974
27 15 16 17 179.974
32 15 16 17 0.026
15 16 17 14 0.026
16 17 14 26 179.974
16 17 14 33 0.026
31 18 11 3 0.026
31 18 11 34 179.974
35 18 11 3 179.974
35 18 11 34 0.026
37 28 9 2 179.974
37 28 9 19 0.026
36 29 10 1 179.974
36 29 10 20 0.026
38 34 11 3 179.974
38 34 11 18 0.026
40 35 18 11 0.026
40 35 18 31 179.974
39 36 29 10 179.974
40 38 34 11 0.026
35 40 38 34 0.026
3 2 5 6 0.026
3 2 5 30 179.974
9 2 5 6 179.974
9 2 5 30 0.026
18 35 40 38 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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