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
7.1203 1.2177 -0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 1.9610 -1.3093 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 2.4075 0.8121 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -1.3901 -1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -1.3832 -1.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7915 -1.1400 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 -0.0748 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -1.1591 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 -0.8757 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 0.0238 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -1.7650 -2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 1.2902 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -0.9281 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 1.0590 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -1.1066 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3000 2.4209 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 2.3043 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 0.2276 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 1.3891 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -2.1313 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 0.1789 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -0.9899 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 0.2555 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 -2.1802 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6789 -1.0250 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 1.4135 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 -2.2293 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -1.9025 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -0.1602 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -0.4111 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -2.1363 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 -2.2897 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 0.1084 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -1.6007 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 -1.7765 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -2.7661 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 -1.0703 -3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 0.9992 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 -2.1114 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 3.4044 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 3.1869 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 1.1655 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 2.3525 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -3.0368 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 -1.8712 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 0.3455 3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 -3.1177 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 -1.0831 0.3540 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 6 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 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 13 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 19 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 22 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 21 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 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-[3-(trifluoromethyl)phenyl]propan-1-amine
4.2 InChl
InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
4.3 InChlKey
VDHAWDNDOKGFTD-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=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
