3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.9859 -2.4325 0.4215 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 2.1672 -0.7189 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 -0.1604 -0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 -0.0204 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 0.2568 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -1.0380 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.1358 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -0.8994 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 1.2742 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.4012 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 -0.1372 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 0.8880 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 -1.3576 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 -0.2960 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -1.2302 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 1.1064 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -1.0794 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 1.2572 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5063 0.1642 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 -1.9579 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 1.9554 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.7270 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 2.1829 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 1.1496 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 1.0564 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9503 1.8248 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1836 0.6299 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4631 -1.4882 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5503 -2.2469 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8996 -1.3136 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -1.0490 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 -1.9305 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 2.2255 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5818 0.2816 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-(2,6-difluorophenyl)ethenyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C16H15F2N/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+
4.3 InChlKey
YBJDCOLXJYDHOM-DHZHZOJOSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C=CC2=C(C=CC=C2F)F
4.5 lsomeric SMILES
CN(C)C1=CC=C(C=C1)/C=C/C2=C(C=CC=C2F)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
