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
2.0078 -2.4666 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -3.4669 -0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 1.3641 -1.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5179 3.0749 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 2.6166 0.1732 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3401 1.9925 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -0.9549 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -2.4487 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 -0.4462 2.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 2.0782 0.5636 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4049 -0.9933 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -1.1097 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -2.2921 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -2.4091 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 0.2849 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -3.6897 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 0.3078 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 0.5998 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -3.5045 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 1.5203 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 0.1231 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 -0.8835 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 1.3654 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 -0.2217 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9884 -1.4559 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 0.8001 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -2.5913 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 -1.5064 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 0.4271 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5541 1.5414 -2.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3917 0.4117 2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7478 -0.8622 -2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3867 1.6540 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 0.6633 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 0.3502 -3.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 1.1772 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -2.6477 2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 0.9461 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 0.5106 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.8995 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 1.6317 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 1.5491 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 1.1134 -2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 1.6327 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0333 2.3149 -2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -0.9424 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -0.1381 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -1.2119 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -0.2720 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 -3.1435 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 -2.2494 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -3.2728 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -2.4565 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 1.1158 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 -3.9574 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -4.5307 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -4.4568 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 -3.2288 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 2.4558 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4894 -0.4939 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 -1.8435 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 1.7572 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -0.5863 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8668 2.4855 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3682 0.0363 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2137 -1.7893 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 2.2521 4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -0.5159 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9249 0.3668 -3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 1.4014 4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -3.0649 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 -3.4625 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 -2.2972 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3796 0.8757 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 0.1108 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6519 2.1290 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7763 2.4040 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0837 1.0999 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 1.1776 -3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 2.0943 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 1.7642 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7328 2.9561 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2585 2.9141 -2.9812 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
4. 国际命名与标识
4.1 IUPAC Name
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl (4S)-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/t32-/m0/s1
4.3 InChlKey
ANEBWFXPVPTEET-YTTGMZPUSA-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
CC1=C([C@@H](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
4.6 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
