3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
7.7966 0.9053 -0.6432 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5247 2.1803 0.5652 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 0.2608 1.3425 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -0.8356 2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 -1.1622 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -1.3020 1.0346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9817 -0.8539 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 0.4881 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 0.8472 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -2.7434 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -1.8280 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 1.4816 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 -0.1462 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 -1.4747 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 2.1892 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 2.8099 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 -0.9402 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 3.1631 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -0.8372 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 -0.5123 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 -0.6221 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5249 0.2125 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 0.1097 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 -1.0315 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 -0.3067 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -0.9286 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 0.8770 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -0.7114 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -3.4865 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -2.9485 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -2.9224 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3176 -2.8699 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -1.2639 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 1.2767 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9138 0.1074 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 -2.2318 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 2.4880 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 3.5700 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 4.1976 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -0.9284 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -0.5114 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 0.5184 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -1.5422 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 -0.2377 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -1.3370 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C22H18F3NO/c1-15(19-11-5-8-17-7-2-3-10-20(17)19)26-21(27)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-15H,1H3,(H,26,27)/b13-12+/t15-/m1/s1
4.3 InChlKey
VBPYIHPPRFXGAK-RDRICISKSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C=CC3=CC(=CC=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)/C=C/C3=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
