3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-5.0472 1.1275 2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0220 1.2873 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 2.0242 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 0.6633 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5717 1.7925 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 -3.4768 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 2.1183 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 -0.0845 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 2.4680 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3966 0.3432 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 0.1221 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -1.1301 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 0.8343 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 -0.9580 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -1.6700 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 0.2942 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7619 -1.5181 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -1.2660 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -0.6982 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -0.4163 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -2.6479 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -2.8887 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 0.0342 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.0467 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4992 0.7735 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 0.8543 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -3.3256 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 1.2238 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0547 0.2685 2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0236 0.4661 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 3.4317 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 2.5499 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 2.5738 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9300 -1.1653 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 0.0981 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 3.5511 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6218 2.1989 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5124 0.0093 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1849 -0.1447 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4861 2.0420 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 -1.6912 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7780 1.8024 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 -2.6343 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 0.8693 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 0.3843 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -3.6024 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 -0.2482 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 -0.3926 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -3.0320 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 -4.4142 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 -3.0915 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 0.6866 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -0.7315 3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9085 0.2086 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 0.9470 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 0.3616 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 -0.5197 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 3.9320 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 3.7649 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 3.7046 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 40 1 0 0 0 0
6 21 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
4.2 InChl
InChI=1S/C25H29N3O3/c1-17-22(19-14-23(29-2)25(31-4)24(15-19)30-3)13-20(16-27-17)18-5-7-21(8-6-18)28-11-9-26-10-12-28/h5-8,13-16,26H,9-12H2,1-4H3
4.3 InChlKey
BHUXVRVMMYAXKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC(=C(C(=C4)OC)OC)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
