3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
4.0703 2.7771 -1.1151 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 1.3521 -1.3896 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 2.4106 0.4975 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -1.5095 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -2.8908 0.4737 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.7228 -0.1386 -1.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -2.2713 -0.6262 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2882 -3.6817 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 -1.9059 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -4.6802 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 -4.2383 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -2.5035 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 -1.2798 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 -1.3884 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 0.9076 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 0.0928 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -1.6573 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.0863 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.9859 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 -0.6244 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 0.9466 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 0.6775 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 1.8788 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7088 3.0921 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 1.7823 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 2.8778 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 4.0911 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 3.9839 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -2.2771 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 -3.9688 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -3.7350 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -0.9057 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 -1.8430 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -4.7817 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 -5.6686 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 -4.2762 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -4.9599 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.3501 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 -2.2424 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 1.3206 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 0.4528 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 1.1075 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -0.0477 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 -0.6084 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 -2.6676 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 0.1374 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -0.8550 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 1.9580 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 1.0241 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 3.1947 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 2.7946 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 4.9533 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 4.7620 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-N-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
4.2 InChl
InChI=1S/C22H25F3N2O/c1-26(14-17-6-3-2-4-7-17)21(28)19-8-5-13-27(16-19)15-18-9-11-20(12-10-18)22(23,24)25/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3
4.3 InChlKey
UYYRGUHHPKHWTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC=C(C=C3)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
