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
4.3758 4.4170 0.7718 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 3.8371 0.7518 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 4.1008 -1.1227 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9799 -1.3389 -0.9808 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8214 0.2977 -2.3952 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8281 0.6028 -0.4921 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 2.8505 -1.1440 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4081 -0.6417 2.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7215 1.8558 -0.2060 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.9875 0.9243 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 1.5062 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 -0.5695 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2963 0.5295 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8375 2.1614 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 0.5248 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3605 2.1794 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1538 1.7687 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6397 0.5478 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -1.1497 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.8181 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -1.2068 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -0.2407 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -0.7645 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.1040 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 1.0901 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -1.1856 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 -2.6020 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -2.6213 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -0.5265 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 1.2105 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -0.7212 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -3.2993 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 0.4240 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 2.1611 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -3.3026 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 1.7680 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 -4.6601 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 3.5983 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7432 0.0038 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -2.6015 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -4.6634 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 -5.3421 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9392 0.3524 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 -0.2291 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0438 1.3851 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1570 3.1351 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.4789 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 1.2171 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 3.0239 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 2.3202 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7622 1.5462 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4265 2.7406 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2336 0.9761 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -1.5648 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 1.8907 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -0.2144 3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 -1.9254 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.4459 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 -2.6664 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8793 -3.2334 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -3.0625 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 -1.5653 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 1.5277 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -0.2735 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -1.7848 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 -0.2263 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -2.7906 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 2.5091 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 -5.2038 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 -1.5854 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 -2.5605 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 -3.1367 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -5.1943 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -6.4017 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
8 23 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 18 2 0 0 0 0
11 25 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 35 2 0 0 0 0
29 33 1 0 0 0 0
29 62 1 0 0 0 0
30 34 2 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 37 2 0 0 0 0
32 40 1 0 0 0 0
33 36 2 0 0 0 0
33 39 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 41 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 42 1 0 0 0 0
37 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]propanamide
4.2 InChl
InChI=1S/C30H32F6N4O2/c1-19-8-6-7-9-23(19)24-17-26(39-10-12-40(5,42)13-11-39)37-18-25(24)38(4)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
4.3 InChlKey
FKUOVQVMCOPBJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)[O-]
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
