3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
6.5353 -0.3050 -3.9597 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7645 -2.0766 1.8956 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 -2.4863 1.5559 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 -2.9810 0.0177 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8774 1.4750 2.0028 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3744 0.6535 0.6656 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5110 2.6071 0.2576 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.3457 1.8907 0.4062 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1746 1.7273 0.2879 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.4097 1.1816 -1.4309 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 0.2055 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 -0.4233 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -0.7016 1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 0.2531 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -1.8286 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3546 -1.0973 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -0.6972 0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4256 -0.6255 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -0.2204 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9222 -0.2667 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 -2.0951 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 -0.3278 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 0.7863 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9282 0.3227 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 -0.4612 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 0.6057 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -1.6017 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1223 0.7177 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 -0.6838 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3045 -0.0663 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -1.7794 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 2.0756 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3104 0.5233 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 1.7198 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1984 1.3478 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 3.1712 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 -0.9499 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 2.9936 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 -2.2096 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1333 -1.2429 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4257 -0.2722 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3330 1.1419 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 -1.5651 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 0.1878 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 0.4681 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -0.9396 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -2.4689 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -2.7798 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 2.2745 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2433 0.8331 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 1.6320 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 4.1640 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 3.8469 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3659 -2.2139 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 -2.2242 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -3.2122 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5232 -1.5939 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3686 -0.7293 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3914 -0.2766 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 35 1 0 0 0 0
6 35 1 0 0 0 0
7 35 1 0 0 0 0
8 42 1 0 0 0 0
9 42 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 37 2 0 0 0 0
13 40 2 0 0 0 0
14 19 2 0 0 0 0
15 37 1 0 0 0 0
15 39 1 0 0 0 0
15 54 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 57 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 26 1 0 0 0 0
23 32 2 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 34 2 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 33 2 0 0 0 0
28 35 1 0 0 0 0
29 31 2 0 0 0 0
29 37 1 0 0 0 0
30 33 1 0 0 0 0
31 48 1 0 0 0 0
32 36 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
34 38 1 0 0 0 0
34 51 1 0 0 0 0
36 38 2 0 0 0 0
36 52 1 0 0 0 0
38 53 1 0 0 0 0
39 40 1 0 0 0 0
39 55 1 0 0 0 0
39 56 1 0 0 0 0
41 42 1 0 0 0 0
41 58 1 0 0 0 0
41 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)
4.3 InChlKey
OXDDDHGGRFRLEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(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
