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
-5.5230 -4.0932 -0.4536 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 -4.2419 0.2156 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 -3.6269 1.6063 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 -0.8020 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 -1.9601 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 1.8871 -1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 -0.0378 -0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 0.0418 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -0.1282 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 1.0939 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 1.1698 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 2.4204 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 2.3522 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -1.0121 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 -1.7591 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9372 3.2557 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 3.2528 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 -1.7422 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8614 -1.3441 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -3.1377 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 2.5629 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 3.9401 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 2.5603 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 3.9377 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 3.2475 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 0.5614 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -0.1493 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -2.0488 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -1.4789 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 -1.2532 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -3.4681 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -0.3363 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -0.9671 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 1.1267 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 0.9283 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 1.2976 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 1.0808 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 3.2343 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 2.6289 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 4.0867 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 -0.7140 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 -2.2564 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7036 -2.2424 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1636 -0.3350 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 -1.3093 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6860 -2.0317 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 -3.6167 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 -3.0849 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9670 -3.8318 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 2.0252 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 4.4824 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 4.4729 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 3.2507 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 0.3104 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 -2.0543 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8649 -1.6428 1.4182 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 14 1 0 0 0 0
4 15 1 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 26 2 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 41 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
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C23H25F3N2O3/c1-22(2,3)31-21(29)28-11-9-16(10-12-28)13-17-5-4-6-19(14-17)30-20-8-7-18(15-27-20)23(24,25)26/h4-8,13-15H,9-12H2,1-3H3
4.3 InChlKey
QCDWBPDXKWWGSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)CC1
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
