3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
6.7613 1.0475 -1.5483 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 -0.4026 0.0371 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 -0.3082 -1.6467 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -4.5463 -1.7181 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8828 -4.9444 0.3857 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -6.5336 -0.9161 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 0.8718 1.7220 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2715 2.2156 1.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4365 0.9488 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 -0.0136 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 2.2956 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6897 1.4441 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -1.4730 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 2.6233 2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 1.5522 2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -1.7490 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 2.6142 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 2.0410 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7169 2.6754 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 2.0042 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 -3.1765 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 2.8733 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4887 2.1012 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 2.4163 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 2.9939 -3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 1.0624 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 -3.5186 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 3.3648 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -4.1554 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 3.1883 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 3.2485 -3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 1.4809 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 -4.8396 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 3.7832 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 -5.4765 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 2.8414 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -5.8187 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7833 0.4739 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0196 -5.2057 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 2.9845 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 -0.0437 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 1.5644 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 0.1135 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.1092 3.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 0.7781 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 2.4455 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -2.1124 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -1.7580 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 2.7116 3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 1.9937 3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 3.6287 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 2.2505 3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 0.5833 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 -1.5321 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -1.0878 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 1.7969 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 2.8501 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 1.9042 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 2.4579 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 3.0466 -4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 0.0013 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -2.7575 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 4.1080 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -3.9014 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 3.3874 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 3.4939 -4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 4.8426 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -6.2387 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0379 3.1883 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -6.8532 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 20 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 21 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 56 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 27 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 31 1 0 0 0 0
25 60 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
27 33 1 0 0 0 0
27 62 1 0 0 0 0
28 34 2 0 0 0 0
28 63 1 0 0 0 0
29 35 2 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 38 1 0 0 0 0
33 37 2 0 0 0 0
33 39 1 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine
4.2 InChl
InChI=1S/C32H31F6N/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)39(19-7-11-24-9-4-15-27(21-24)31(33,34)35)20-8-12-25-10-5-16-28(22-25)32(36,37)38/h2-6,9-10,13-18,21-23H,7-8,11-12,19-20H2,1H3/t23-/m1/s1
4.3 InChlKey
BMWNEBVDXWCUKG-HSZRJFAPSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)CCCC4=CC(=CC=C4)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N(CCCC3=CC(=CC=C3)C(F)(F)F)CCCC4=CC(=CC=C4)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
