3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-7.3019 -2.5718 -0.0935 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9164 -0.4975 -0.3119 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8630 -1.4894 -1.9275 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 -1.3394 -2.1494 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 0.7005 -1.8487 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3092 -0.9799 -1.4531 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 0.3107 2.2505 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 1.5897 0.5457 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6316 -0.0799 1.0446 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 -0.1663 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -2.3329 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 1.8950 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 0.0991 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -0.6539 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 3.1659 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 2.0589 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 4.1108 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 3.5717 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 0.2845 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 -1.3203 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 0.9171 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 0.6894 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -0.1253 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 -1.5252 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 0.7578 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 0.2873 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -1.3420 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 -0.9293 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -1.1485 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 -1.7439 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8892 -1.3605 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 -0.5909 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -0.5557 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 0.3142 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 3.0976 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 3.5094 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 1.5676 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 1.6656 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 4.0331 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 5.1551 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 3.9047 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 3.8926 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 1.3357 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -0.2533 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -1.9349 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -1.6926 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.6356 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 1.9770 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -1.2816 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -2.5747 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 1.3238 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 1.1620 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 0.9203 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -1.9880 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -2.6952 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6370 -1.6100 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
8 34 1 0 0 0 0
9 34 1 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
11 29 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 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 18 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 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
30 55 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
4.3 InChlKey
SQZJGTOZFRNWCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)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
