3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
-2.5426 -1.8247 1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -0.0371 -1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 -1.1123 -0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 1.4180 4.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 2.4729 3.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 0.6726 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 1.8852 3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 -0.3492 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 2.9715 2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -1.1255 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 2.3892 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 -2.5690 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 -2.3043 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -1.2338 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -0.3925 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -1.4660 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -0.5761 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 0.9825 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -3.5999 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 0.8586 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -3.0781 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 -1.5419 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 0.2116 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 2.2502 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -4.3738 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0393 -0.9320 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -4.1129 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 -1.7199 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 0.0336 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 2.5957 -3.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0113 3.1350 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 0.0018 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9705 -2.4109 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.8203 -3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 4.3594 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 4.7020 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 1.9152 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 0.6998 4.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 3.0069 4.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 3.2142 3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 0.1587 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 1.3901 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 1.3970 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 1.1196 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -1.0517 4.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 0.1560 4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 3.7230 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 3.4854 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -1.8218 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -0.4401 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 3.1801 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 1.6448 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 1.9097 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 -2.4685 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -3.8326 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 1.7352 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 -2.8883 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 -2.1547 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 0.9530 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 -5.1825 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 -4.7161 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 -2.4673 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 0.6506 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 1.9195 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 2.8850 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3135 -0.2003 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9546 0.9155 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5074 0.1883 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8744 -2.5932 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 -3.2161 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0350 -2.4772 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 4.0872 -4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 5.0465 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 5.6555 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 18 2 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 54 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
22 28 1 0 0 0 0
22 58 1 0 0 0 0
23 29 2 0 0 0 0
23 59 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
31 35 2 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-4-[2-(2-octoxyphenyl)-6-phenylpyridin-4-yl]aniline
4.2 InChl
InChI=1S/C33H38N2O/c1-4-5-6-7-8-14-23-36-33-18-13-12-17-30(33)32-25-28(26-19-21-29(22-20-26)35(2)3)24-31(34-32)27-15-10-9-11-16-27/h9-13,15-22,24-25H,4-8,14,23H2,1-3H3
4.3 InChlKey
GOCLJAKNIYYTMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC1=CC=CC=C1C2=CC(=CC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)N(C)C
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
