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
2.9581 -2.7895 0.4538 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 2.1775 -0.6889 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 -0.1538 -0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -0.0162 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 0.2563 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 1.1297 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 -1.0258 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 1.2658 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 -0.8895 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 0.3983 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -0.1297 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7979 -1.3404 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 0.8862 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -0.2862 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -1.2008 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 1.1358 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -1.0066 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 1.3301 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 0.2589 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 1.9428 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -1.9377 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 2.1664 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.7110 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 1.1275 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8921 -1.2957 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 -2.2399 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 -1.4525 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1762 0.6312 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 1.8324 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 1.0353 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -1.0119 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -1.8302 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 2.3153 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 0.4104 0.1629 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 1 0 0 0 0
11 16 2 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 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 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-chloro-6-fluorophenyl)ethenyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C16H15ClFN/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
ZAXUUHSGXRGGON-DHZHZOJOSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C=CC2=C(C=CC=C2Cl)F
4.5 lsomeric SMILES
CN(C)C1=CC=C(C=C1)/C=C/C2=C(C=CC=C2Cl)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
