3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
5.8070 -2.8263 -0.6566 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 -2.6676 -0.7531 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 3.8573 -2.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 4.1941 -0.1201 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 5.3728 -0.6059 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8889 -1.2444 -1.4396 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -0.1301 0.3901 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6767 0.9195 -1.4157 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 0.2555 2.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 1.8241 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 -3.4351 0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0034 -2.4204 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 -0.8204 1.4871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 -0.7287 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 0.5012 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.4863 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -0.7992 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 -0.8229 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 -0.1283 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -0.2712 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 -0.5937 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -0.3046 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 0.7433 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 -1.4025 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 -1.6019 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -1.4526 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 0.6932 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 -0.4047 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -1.4787 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 3.0971 -0.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9871 -0.3667 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 0.5863 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -3.9637 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 4.1420 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 3.3706 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -0.2070 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 -1.4805 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 -2.5343 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 -1.8405 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.2809 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -1.3917 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 0.1901 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 0.9449 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -0.2425 2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7179 -2.2170 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 1.4889 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5419 -0.4283 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7185 -2.2581 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 3.1389 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 1.4752 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -3.4922 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -4.2297 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -4.8555 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 2.6414 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 4.3704 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 3.2834 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 36 1 0 0 0 0
7 36 1 0 0 0 0
8 36 1 0 0 0 0
9 20 2 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 21 1 0 0 0 0
15 32 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
4.2 InChl
InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m1/s1
4.3 InChlKey
YUUGYIUSCYNSQR-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F
4.5 lsomeric SMILES
C[C@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F
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
