3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
7.7999 -1.2225 -0.7844 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 -0.8173 1.3191 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8968 0.8196 -0.0440 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 1.2291 1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 1.4558 0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6081 0.1727 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 0.9305 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 0.7073 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 0.3696 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 0.0673 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 2.3382 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 -1.1740 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -0.9299 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 0.1831 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 1.1668 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -2.2734 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -2.1507 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -1.2793 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 1.2742 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -1.0800 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2643 1.0440 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9223 -0.1766 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 -0.1609 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 1.1024 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -1.2520 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1919 -0.3439 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 2.0584 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 1.7586 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 0.0305 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -0.1070 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 1.6072 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0253 2.0642 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -0.5414 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 1.1645 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 3.2933 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 2.5618 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 1.8443 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.8743 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 2.1510 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 -3.2370 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -3.0076 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 -2.2237 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 2.2635 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 -1.9372 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 1.9028 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7779 -0.2712 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 1.9652 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -2.2397 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-naphthalen-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
4.2 InChl
InChI=1S/C22H22F3N/c1-16(20-10-4-8-18-7-2-3-9-21(18)20)26-15-5-6-17-11-13-19(14-12-17)22(23,24)25/h2-4,7-14,16,26H,5-6,15H2,1H3/t16-/m1/s1
4.3 InChlKey
MATILKQDYNBOJK-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC=C(C=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC=C(C=C3)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
