3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-6.2830 0.3046 -2.2292 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 1.6676 -0.5262 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7820 0.1584 -0.6499 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 -1.3084 2.0135 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 0.7946 1.7751 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0205 -0.7198 1.7587 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 0.0519 1.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -0.3267 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 4.8464 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -3.4556 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -2.5488 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 5.1406 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 -3.8004 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 -1.0817 -0.8424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 -0.3720 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 -0.0031 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -1.7702 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 0.6700 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -2.1200 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 0.2752 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 1.3858 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -1.0300 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 2.4640 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 -1.7540 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -1.4121 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 1.5575 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -1.2314 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 3.6895 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 -2.6640 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 2.8094 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7591 -2.1591 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3644 3.8575 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -2.8611 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -0.5816 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 5.7613 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -4.1725 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 0.3940 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 -0.4558 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -0.3904 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -1.8135 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 -2.5565 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 1.6602 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 0.7691 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -2.2000 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -3.0909 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 1.0054 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 0.2801 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 0.7849 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 2.3943 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 -1.6251 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 0.7340 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -0.6636 2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 2.9471 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 -2.3151 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 -1.5895 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 6.5716 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 6.1887 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -5.2458 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8343 -3.9767 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 38 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 34 1 0 0 0 0
9 28 1 0 0 0 0
9 35 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 25 2 0 0 0 0
12 32 1 0 0 0 0
12 35 1 0 0 0 0
13 33 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 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-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
4.3 InChlKey
SXHQLPHDBLTFPM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)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
