3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.3954 1.9683 -1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 -0.2102 1.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -3.6452 0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 0.6335 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 0.0021 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 -0.5237 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 1.3415 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 1.6865 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 0.9708 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -1.3564 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 2.4129 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 0.2445 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -2.4817 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 3.6075 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 1.8771 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 0.0965 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -2.2507 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 4.2919 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 2.5615 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -0.5773 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 -3.3077 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 3.7689 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 -0.8601 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -4.6493 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 -1.0679 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -4.5331 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 -0.4455 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -0.8214 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 -0.1192 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -1.1962 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 2.2772 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 1.5924 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 0.6966 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6215 1.7713 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 1.4656 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -0.7481 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -1.8171 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 4.0260 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6919 0.9562 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 0.4820 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 -1.2909 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 5.2331 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 2.1574 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0558 -0.7205 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 -3.1765 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 4.3028 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 -1.2232 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 -5.5840 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3145 -1.5964 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -5.3708 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 1 0 0 0 0
2 23 2 0 0 0 0
3 13 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one
4.2 InChl
InChI=1S/C23H24N2O/c1-23(15-13-20-11-5-7-17-24-20,16-14-21-12-6-8-18-25-21)22(26)19-9-3-2-4-10-19/h2-12,17-18H,13-16H2,1H3
4.3 InChlKey
SETYDCSRABYHSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=CC=CC=N1)(CCC2=CC=CC=N2)C(=O)C3=CC=CC=C3
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
