3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.6094 5.3146 1.8219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -2.3426 2.6937 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -0.2328 3.1714 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8226 -1.1986 2.0066 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 2.1929 -2.7700 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 2.1497 -2.0058 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 3.1033 -0.8482 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -3.1350 -2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 -2.1642 -0.9724 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -3.0404 1.4139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -1.0513 -0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6748 -1.5730 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -2.4973 0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0911 -3.6387 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -3.0969 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 0.0301 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -2.2951 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 1.3511 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 -1.3634 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 2.2517 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 1.6762 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -0.1590 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -1.6819 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 0.7270 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -0.7958 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 3.4772 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 2.9019 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 0.4087 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 3.8025 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 -1.1354 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 2.0145 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -0.6022 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1283 -0.7584 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -2.1467 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 -1.9302 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -4.2757 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -4.2748 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -2.5568 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -3.9321 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -0.2571 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 0.1624 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 -3.6262 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -2.2795 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 2.0193 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 0.9919 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 0.0800 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -2.6223 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 4.1698 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4757 3.1431 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 1.0996 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
7 31 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4S)-4-amino-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
4.2 InChl
InChI=1S/C21H19ClF6N2O/c22-16-3-1-12(2-4-16)7-18-11-17(29)5-6-30(18)19(31)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h1-4,8-10,17-18H,5-7,11,29H2/t17-,18+/m0/s1
4.3 InChlKey
SGIWQNAAHBXXIF-ZWKOTPCHSA-N
4.4 Canonical SMILES
C1CN(C(CC1N)CC2=CC=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
C1CN([C@@H](C[C@H]1N)CC2=CC=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(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
