3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-1.8872 -2.4727 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 -1.8986 -2.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 1.7334 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 2.4693 1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 2.3266 1.8971 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4446 0.7840 2.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -0.9626 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -2.4294 -1.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 -1.8418 1.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 1.5779 1.8695 N 0 3 0 0 0 0 0 0 0 0 0 0
2.3563 -0.4103 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -1.8589 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -1.5323 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.9808 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 0.1079 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 -3.5006 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -0.3878 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 1.3015 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -2.9776 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 0.2398 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 1.3584 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 -1.4696 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 2.3390 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.0257 -0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8048 -1.4976 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.3170 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -1.9711 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -2.3236 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.8601 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -0.2146 2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 2.4528 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 -1.9241 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 3.4334 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 -0.5747 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6834 -1.2966 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 3.4901 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 -3.7692 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 0.8081 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 1.7351 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 1.6392 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3240 -0.3218 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 1.6312 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 2.5584 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 2.5062 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2119 2.9727 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 0.2228 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 0.1624 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -2.3283 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -1.3051 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8553 -1.0557 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.0871 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -3.5927 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -3.6307 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 0.4857 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 -3.9832 -2.4874 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -4.2741 -0.9897 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -2.2007 -3.0732 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5859 -3.8105 -2.8049 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2889 1.0844 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2466 0.5650 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -1.9713 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 2.3179 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 0.1380 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3564 0.2743 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 2.4952 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7548 -2.7640 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 4.2418 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -2.4826 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5933 -1.6498 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 4.3417 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -4.3698 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -4.2124 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 -3.8741 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 0.1224 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 1.7874 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -0.2954 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8839 0.6145 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -1.1247 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 3.2400 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 3.1644 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9517 3.1254 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4982 3.8017 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7308 2.9238 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 40 1 0 0 0 0
3 45 1 0 0 0 0
4 40 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 28 1 0 0 0 0
9 34 1 0 0 0 0
9 68 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 54 1 0 0 0 0
16 19 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 30 1 0 0 0 0
20 59 1 0 0 0 0
21 31 1 0 0 0 0
21 60 1 0 0 0 0
22 32 2 0 0 0 0
22 61 1 0 0 0 0
23 33 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 34 2 0 0 0 0
26 40 1 0 0 0 0
28 37 1 0 0 0 0
29 38 2 0 0 0 0
29 39 1 0 0 0 0
30 35 2 0 0 0 0
30 64 1 0 0 0 0
31 36 2 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
32 66 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
34 41 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 42 1 0 0 0 0
38 74 1 0 0 0 0
39 43 2 0 0 0 0
39 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
M CHG 2 5 -1 10 1
M ISO 4 55 2 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
5-O-[2-(4-benzhydrylpiperazin-1-yl)-1,1,2,2-tetradeuterioethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/i21D2,22D2
4.3 InChlKey
ANEBWFXPVPTEET-KFESLDSXSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
