3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
0.5705 -1.8250 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -2.4136 -1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 2.6097 1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2366 3.8615 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4149 -1.5636 1.2526 O 0 5 0 0 0 0 0 0 0 0 0 0
5.6338 -1.4891 2.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -3.5448 -0.0930 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4245 1.8634 -2.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2107 -1.2657 1.4422 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4433 -3.2047 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -3.8234 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 -2.2001 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 -1.7146 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 -0.2975 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 0.6461 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8321 -3.8424 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 -3.2678 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -0.1429 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 -4.5425 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 -0.0187 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 0.8202 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 2.1620 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -1.5978 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 0.4811 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 0.2805 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 2.6976 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2035 0.8496 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 1.9959 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -0.6317 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 0.6680 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -0.2033 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -0.3171 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 0.5386 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 2.9916 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 4.1691 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -0.6569 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5497 1.1046 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 3.0194 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 -0.3767 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 1.6916 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 0.1989 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1782 0.4915 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 2.8673 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 -0.3988 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 3.3307 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -4.9093 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 -3.6436 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -1.4652 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 -2.1699 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 -1.8196 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -2.3986 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.2926 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 0.3727 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -4.0576 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -3.2007 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 -4.8053 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 -4.2951 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 -2.6464 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -2.8670 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 -5.5501 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -4.5272 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -4.4088 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 2.2972 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 1.3274 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 2.1287 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 -1.2972 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -0.2121 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -0.0239 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -1.2839 -3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 0.1954 -3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 -0.5104 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 1.0029 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 4.3801 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 4.7770 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 4.5054 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1093 1.7788 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 3.9384 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9491 -0.8504 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 1.5762 2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8641 0.3998 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2263 0.6905 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 3.6668 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -0.6497 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 2.9377 3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 4.3943 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 3.1836 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 23 2 0 0 0 0
3 34 1 0 0 0 0
3 45 1 0 0 0 0
4 34 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 63 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 52 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 27 2 0 0 0 0
20 29 1 0 0 0 0
21 28 2 0 0 0 0
21 30 1 0 0 0 0
22 26 2 0 0 0 0
22 34 1 0 0 0 0
24 31 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 35 1 0 0 0 0
27 37 1 0 0 0 0
27 64 1 0 0 0 0
28 38 1 0 0 0 0
28 65 1 0 0 0 0
29 39 2 0 0 0 0
29 66 1 0 0 0 0
30 40 2 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 36 1 0 0 0 0
32 71 1 0 0 0 0
33 41 2 0 0 0 0
33 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 44 2 0 0 0 0
37 42 2 0 0 0 0
37 76 1 0 0 0 0
38 43 2 0 0 0 0
38 77 1 0 0 0 0
39 42 1 0 0 0 0
39 78 1 0 0 0 0
40 43 1 0 0 0 0
40 79 1 0 0 0 0
41 44 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
4.3 InChlKey
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
-
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
