3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.1629 2.5803 -0.7433 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 -0.9422 1.2071 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -0.4931 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -2.0602 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 1.6964 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -2.5646 1.5577 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 0.2397 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4849 -1.1260 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 0.5389 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -0.8820 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 -1.6728 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -1.3705 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3741 0.7656 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2592 -0.4174 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 0.0423 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 -0.5535 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 -1.6019 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -0.9501 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -1.9986 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 0.9954 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 1.7124 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 -0.3579 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 -0.0810 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4253 1.9893 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 2.5068 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3712 1.0927 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 2.9118 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 1.1862 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -0.3430 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9154 -0.5898 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 0.2318 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 0.0038 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -1.8576 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.6978 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 -2.5609 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 1.9133 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2871 -1.2771 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7478 2.9031 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 1.9646 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 3.4003 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4307 1.3080 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 -2.7229 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 -3.2562 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6911 3.5446 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2609 3.4584 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 2.0279 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 21 2 0 0 0 0
9 22 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
4.2 InChl
InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
4.3 InChlKey
YSUBLPUJDOWYDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=C(C=C1)OC2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)F)N
4.5 lsomeric SMILES
-
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
