3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
9.9623 1.2336 0.5443 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5210 3.3051 -1.1545 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5567 1.9418 -2.4948 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 1.9530 -0.3800 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 -1.0989 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.6997 -0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5165 -0.7045 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6265 -1.6478 1.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 0.9159 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 0.3869 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9857 -2.4988 -2.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9169 -0.7199 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2766 -1.7676 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8669 -0.5840 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2265 -1.6303 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6121 -0.8382 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5318 -1.5158 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2236 -0.3569 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9835 -1.6047 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 1.0061 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -1.2954 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.4304 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 -0.8711 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 0.4918 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 2.0291 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 0.1262 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 0.8762 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 0.2881 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 0.9926 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 2.1687 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 2.2851 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 2.8733 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 3.0628 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.8802 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3407 -1.2346 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3475 -0.6749 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6731 -1.0260 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7089 -2.1335 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7382 -0.4640 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9371 -1.9341 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6573 -1.1063 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5572 -0.1925 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2918 1.1131 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 -1.6432 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 0.1206 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 -1.7116 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 -2.7604 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7488 0.4083 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8805 -0.6416 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0427 -2.4678 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9994 -0.7053 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9817 -0.2733 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 -1.8768 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3436 -2.3359 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3682 -0.5772 3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3248 -0.6955 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -2.4631 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6239 -1.7337 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 -2.3606 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4010 2.4909 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -1.6580 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 1.9248 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -0.7127 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 2.6524 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 3.8761 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 0.9700 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 2.5409 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 3.2225 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 4.0516 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 0.0002 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -2.6038 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9500 -2.2493 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6893 -2.1798 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3584 -0.4783 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8150 2.0021 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 43 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 26 2 0 0 0 0
6 34 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 62 1 0 0 0 0
10 29 1 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 38 1 0 0 0 0
11 40 2 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 59 1 0 0 0 0
22 24 2 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 65 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 2 0 0 0 0
36 37 2 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
42 43 2 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-5-thiophen-2-ylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C32H32F3N5O2S/c1-3-39-10-12-40(13-11-39)20-23-8-9-26(17-27(23)32(33,34)35)37-30(41)22-7-6-21(2)28(16-22)38-31(42)25-15-24(18-36-19-25)29-5-4-14-43-29/h4-9,14-19H,3,10-13,20H2,1-2H3,(H,37,41)(H,38,42)
4.3 InChlKey
HYWXBDQAYLPMIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CN=CC(=C4)C5=CC=CS5)C(F)(F)F
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
