3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
0.7575 1.1936 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 0.4108 -3.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -2.4404 2.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 -3.4414 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4307 3.3622 1.9681 O 0 5 0 0 0 0 0 0 0 0 0 0
3.4821 2.5573 2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 3.1352 -0.9950 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4970 -3.1590 -0.8527 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 2.5386 1.8370 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6141 2.4774 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 3.3631 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 1.9438 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 1.4101 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 0.1538 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 2.2824 -3.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 3.0127 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 -0.7418 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 0.4828 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 4.3036 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 -0.1873 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 0.5229 2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 -2.1162 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 0.7434 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 0.2590 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -1.0194 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -1.3025 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 -1.0073 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 0.8239 3.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 -2.9363 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9355 1.0442 3.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -1.9725 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5468 -2.3818 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 1.0847 4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 -2.5128 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.3377 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -3.3990 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -1.7296 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 0.6287 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 -0.3779 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -2.8541 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -4.7171 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 1.5549 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 0.5485 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 1.5147 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 -2.7183 3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 3.2642 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 4.4029 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 1.1234 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 2.1698 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2520 1.1589 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 2.1793 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 -0.4629 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 3.2377 -3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 1.5723 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 1.9183 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 2.5426 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 4.0800 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 2.9035 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 5.1910 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 4.5206 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 4.1861 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 0.8797 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 0.3160 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -2.5613 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 0.7456 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2628 -0.5756 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 0.8542 4.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 -4.0064 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9835 1.2525 3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2636 -3.0201 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 1.3200 5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -1.5706 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 -2.5901 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -0.8606 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 0.6443 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8294 -1.1245 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -4.5762 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -5.2921 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 -5.3155 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 0.5171 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5149 2.2200 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -2.3342 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -2.2131 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -3.7979 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 24 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 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 31 2 0 0 0 0
8 36 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 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 17 1 0 0 0 0
14 18 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 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 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 27 1 0 0 0 0
20 62 1 0 0 0 0
21 28 1 0 0 0 0
21 63 1 0 0 0 0
22 29 2 0 0 0 0
22 64 1 0 0 0 0
23 30 2 0 0 0 0
23 65 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 31 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
27 32 2 0 0 0 0
27 66 1 0 0 0 0
28 33 2 0 0 0 0
28 67 1 0 0 0 0
29 32 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
31 37 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 40 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 42 1 0 0 0 0
38 75 1 0 0 0 0
39 43 2 0 0 0 0
39 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C36H39N3O6/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/h7-19,22,30H,20-21,23H2,1-6H3
4.3 InChlKey
JIWNIVBUTXSUBK-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
