3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
5.2691 -1.3081 0.2169 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 0.1036 1.5358 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 -2.0319 1.9063 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 1.6123 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 3.1416 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 1.0371 2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 3.1582 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.8260 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 -1.3193 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -1.0219 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -0.5697 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6296 -0.9643 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.1596 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -2.5737 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -1.2747 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -1.0747 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 0.7441 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -1.4122 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 2.9402 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -1.4698 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 3.7485 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -3.0786 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -2.3291 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -1.0984 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 3.8595 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 3.1668 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -0.2364 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -0.7677 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -3.1918 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 -1.3012 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -0.5007 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 2.8810 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 3.4042 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 -1.5653 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -1.6608 -3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 3.7614 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 4.7753 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -4.0576 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 -2.7228 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 3.8953 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 4.8804 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 3.6890 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 2.1270 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5161 2.6950 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 17 2 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
4.2 InChl
InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
4.3 InChlKey
XILVEPYQJIOVNB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F
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
